(2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol

C16H26O3 — CID 162928645

IUPAC(2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol
SMILESCO[C@H]1O[C@H]2/C=C(\C)CC/C=C(\C)C[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C16H26O3/c1-10-6-5-7-11(2)9-14-15(13(17)8-10)12(3)16(18-4)19-14/h6,9,12-17H,5,7-8H2,1-4H3/b10-6+,11-9+/t12-,13-,14-,15+,16-/m0/s1
InChIKeyCORYTILICNNNIT-YRVRCNOESA-N
MW266.38 g/mol
LogP3.05
Rot. Bonds1

About (2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol

(2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol (PubChem CID 162928645) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol.

Molecular Properties

Compound Name(2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol
PubChem CID162928645
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol
SMILESCO[C@H]1O[C@H]2/C=C(\C)CC/C=C(\C)C[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C16H26O3/c1-10-6-5-7-11(2)9-14-15(13(17)8-10)12(3)16(18-4)19-14/h6,9,12-17H,5,7-8H2,1-4H3/b10-6+,11-9+/t12-,13-,14-,15+,16-/m0/s1
InChIKeyCORYTILICNNNIT-YRVRCNOESA-N
XLogP3.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol?
The IUPAC name of (2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol (CID 162928645) is (2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol.
What is the SMILES notation for (2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol?
The canonical SMILES for (2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol is CO[C@H]1O[C@H]2/C=C(\C)CC/C=C(\C)C[C@H](O)[C@H]2[C@@H]1C.
What is the InChIKey of (2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol?
The InChIKey is CORYTILICNNNIT-YRVRCNOESA-N. The full InChI is InChI=1S/C16H26O3/c1-10-6-5-7-11(2)9-14-15(13(17)8-10)12(3)16(18-4)19-14/h6,9,12-17H,5,7-8H2,1-4H3/b10-6+,11-9+/t12-,13-,14-,15+,16-/m0/s1.
What are the key properties of (2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol?
(2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol has a molecular weight of 266.38 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,4S,6E,10E,11aS)-2-methoxy-3,6,10-trimethyl-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-ol is sourced from PubChem (CID 162928645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).