(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

C23H32O3 — CID 59990981

IUPAC(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
SMILESCC(C)C1CC[C@@H](C)CC1O[C@H]1OC(=O)[C@@H]2Cc3ccccc3C[C@]12C
InChIInChI=1S/C23H32O3/c1-14(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/h5-8,14-15,18-20,22H,9-13H2,1-4H3/t15-,18?,19+,20?,22+,23+/m1/s1
InChIKeyDJVPRDUAPZFCBX-KBWKWREDSA-N
MW356.51 g/mol
LogP4.77
Rot. Bonds3

About (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-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one (PubChem CID 59990981) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (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-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
PubChem CID59990981
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(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
SMILESCC(C)C1CC[C@@H](C)CC1O[C@H]1OC(=O)[C@@H]2Cc3ccccc3C[C@]12C
InChIInChI=1S/C23H32O3/c1-14(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/h5-8,14-15,18-20,22H,9-13H2,1-4H3/t15-,18?,19+,20?,22+,23+/m1/s1
InChIKeyDJVPRDUAPZFCBX-KBWKWREDSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one
CID 11087920
(1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11396246
(2R)-4-chloro-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 102241496
(1R,2R,5R,6S,7S)-6-(benzenesulfonyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11190009
(1R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1,2,3,4-tetrahydronaphthalene
CID 101156511
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(2S)-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 57325346
(2R)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12889153
(2R)-2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12037499
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2H-furan-5-one
CID 3732429
2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate
CID 174245778

Frequently Asked Questions

What is the IUPAC name of (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-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one (CID 59990981) is (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-[(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-[(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.
What is the InChIKey of (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 DJVPRDUAPZFCBX-KBWKWREDSA-N. The full InChI is InChI=1S/C23H32O3/c1-14(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/h5-8,14-15,18-20,22H,9-13H2,1-4H3/t15-,18?,19+,20?,22+,23+/m1/s1.
What are the key properties of (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-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one has a molecular weight of 356.51 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 59990981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).