(3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one

C92H128O12 — CID 160871106

About (3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one

(3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one (PubChem CID 160871106) has the molecular formula C92H128O12 and a molecular weight of 1426.02 g/mol. Its IUPAC name is (3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one.

Molecular Properties

• Compound Name: (3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
• PubChem CID: 160871106
• Molecular Formula: C92H128O12
• Molecular Weight: 1426.02 g/mol
• Exact Mass: 1424.94
• IUPAC Name: (3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
• SMILES: CC(C)C1CC[C@@H](C)CC1O[C@H]1OC(=O)[C@@H]2Cc3ccccc3C[C@]12C.CC(C)C1CC[C@H](C)C[C@@H]1O[C@@H]1OC(=O)[C@H]2Cc3ccccc3C[C@@]12C.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@H]2Cc3ccccc3C[C@@]12C.CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@@H]2Cc3ccccc3C[C@]12C
• InChI: InChI=1S/4C23H32O3/c4*1-14(2)18-10-9-15(3)11-20(18)25-22-23(4)13-17-8-6-5-7-16(17)12-19(23)21(24)26-22/h4*5-8,14-15,18-20,22H,9-13H2,1-4H3/t15-,18?,19+,20?,22+,23+;15-,18?,19+,20-,22+,23+;2*15-,18+,19-,20-,22-,23-/m1010/s1
• InChIKey: SLTPBCQADMUQJC-DFQLIXGZSA-N
• XLogP: 19.07
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.02
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one?

The IUPAC name of (3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one (CID 160871106) is (3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one.

What is the SMILES notation for (3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one?

The canonical SMILES for (3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one is CC(C)C1CC[C@@H](C)CC1O[C@H]1OC(=O)[C@@H]2Cc3ccccc3C[C@]12C.CC(C)C1CC[C@H](C)C[C@@H]1O[C@@H]1OC(=O)[C@H]2Cc3ccccc3C[C@@]12C.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@H]2Cc3ccccc3C[C@@]12C.CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@@H]2Cc3ccccc3C[C@]12C.

What is the InChIKey of (3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one?

The InChIKey is SLTPBCQADMUQJC-DFQLIXGZSA-N. The full InChI is InChI=1S/4C23H32O3/c4*1-14(2)18-10-9-15(3)11-20(18)25-22-23(4)13-17-8-6-5-7-16(17)12-19(23)21(24)26-22/h4*5-8,14-15,18-20,22H,9-13H2,1-4H3/t15-,18?,19+,20?,22+,23+;15-,18?,19+,20-,22+,23+;2*15-,18+,19-,20-,22-,23-/m1010/s1.

What are the key properties of (3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one?

(3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one has a molecular weight of 1426.02 g/mol, XLogP of 19.07, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one is sourced from PubChem (CID 160871106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).