(2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan

C21H34O2 — CID 163041476

About (2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan

(2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan (PubChem CID 163041476) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan.

Molecular Properties

• Compound Name: (2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan
• PubChem CID: 163041476
• Molecular Formula: C21H34O2
• Molecular Weight: 318.50 g/mol
• Exact Mass: 318.26
• IUPAC Name: (2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan
• SMILES: CO[C@@]1(/C=C/C(C)C)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]2[C@H]1C
• InChI: InChI=1S/C21H34O2/c1-15(2)12-13-21(22-6)18(5)19-11-10-16(3)8-7-9-17(4)14-20(19)23-21/h8,12-15,18-20H,7,9-11H2,1-6H3/b13-12+,16-8+,17-14+/t18-,19-,20-,21+/m1/s1
• InChIKey: YRXSXXBSTKYKQU-NDDDQGJPSA-N
• XLogP: 5.66
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	318.50
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan?

The IUPAC name of (2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan (CID 163041476) is (2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan.

What is the SMILES notation for (2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan?

The canonical SMILES for (2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan is CO[C@@]1(/C=C/C(C)C)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]2[C@H]1C.

What is the InChIKey of (2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan?

The InChIKey is YRXSXXBSTKYKQU-NDDDQGJPSA-N. The full InChI is InChI=1S/C21H34O2/c1-15(2)12-13-21(22-6)18(5)19-11-10-16(3)8-7-9-17(4)14-20(19)23-21/h8,12-15,18-20H,7,9-11H2,1-6H3/b13-12+,16-8+,17-14+/t18-,19-,20-,21+/m1/s1.

What are the key properties of (2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan?

(2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan has a molecular weight of 318.50 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,3aR,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan is sourced from PubChem (CID 163041476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).