(1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol

C21H34O3 — CID 163111681

IUPAC(1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol
SMILESCO[C@H]1OC/C2=C/C/C=C(\C)C[C@@H](O)[C@@H]([C@H](C)CCC=C(C)C)[C@@H]21
InChIInChI=1S/C21H34O3/c1-14(2)8-6-10-16(4)19-18(22)12-15(3)9-7-11-17-13-24-21(23-5)20(17)19/h8-9,11,16,18-22H,6-7,10,12-13H2,1-5H3/b15-9+,17-11-/t16-,18-,19-,20-,21+/m1/s1
InChIKeyNRNRQQVQNKEZMS-FWAIOGIVSA-N
MW334.50 g/mol
LogP4.63
Rot. Bonds5

About (1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol

(1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol (PubChem CID 163111681) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol.

Molecular Properties

Compound Name(1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol
PubChem CID163111681
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol
SMILESCO[C@H]1OC/C2=C/C/C=C(\C)C[C@@H](O)[C@@H]([C@H](C)CCC=C(C)C)[C@@H]21
InChIInChI=1S/C21H34O3/c1-14(2)8-6-10-16(4)19-18(22)12-15(3)9-7-11-17-13-24-21(23-5)20(17)19/h8-9,11,16,18-22H,6-7,10,12-13H2,1-5H3/b15-9+,17-11-/t16-,18-,19-,20-,21+/m1/s1
InChIKeyNRNRQQVQNKEZMS-FWAIOGIVSA-N
XLogP4.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol?
The IUPAC name of (1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol (CID 163111681) is (1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol.
What is the SMILES notation for (1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol?
The canonical SMILES for (1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol is CO[C@H]1OC/C2=C/C/C=C(\C)C[C@@H](O)[C@@H]([C@H](C)CCC=C(C)C)[C@@H]21.
What is the InChIKey of (1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol?
The InChIKey is NRNRQQVQNKEZMS-FWAIOGIVSA-N. The full InChI is InChI=1S/C21H34O3/c1-14(2)8-6-10-16(4)19-18(22)12-15(3)9-7-11-17-13-24-21(23-5)20(17)19/h8-9,11,16,18-22H,6-7,10,12-13H2,1-5H3/b15-9+,17-11-/t16-,18-,19-,20-,21+/m1/s1.
What are the key properties of (1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol?
(1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol has a molecular weight of 334.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol is sourced from PubChem (CID 163111681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).