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

C21H32O3 — CID 163053797

IUPAC(1S,3aE,6E,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
SMILESCO[C@H]1OC(=O)/C2=C/C/C=C(\C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H]21
InChIInChI=1S/C21H32O3/c1-14(2)8-6-10-16(4)17-13-12-15(3)9-7-11-18-19(17)21(23-5)24-20(18)22/h8-9,11,16-17,19,21H,6-7,10,12-13H2,1-5H3/b15-9+,18-11+/t16-,17+,19+,21+/m1/s1
InChIKeyADVRQUCBLYRORP-GFOZPZANSA-N
MW332.48 g/mol
LogP5.19
Rot. Bonds5

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

(1S,3aE,6E,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one (PubChem CID 163053797) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1S,3aE,6E,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one.

Molecular Properties

Compound Name(1S,3aE,6E,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
PubChem CID163053797
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1S,3aE,6E,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
SMILESCO[C@H]1OC(=O)/C2=C/C/C=C(\C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H]21
InChIInChI=1S/C21H32O3/c1-14(2)8-6-10-16(4)17-13-12-15(3)9-7-11-18-19(17)21(23-5)24-20(18)22/h8-9,11,16-17,19,21H,6-7,10,12-13H2,1-5H3/b15-9+,18-11+/t16-,17+,19+,21+/m1/s1
InChIKeyADVRQUCBLYRORP-GFOZPZANSA-N
XLogP5.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aE,6E,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one?
The IUPAC name of (1S,3aE,6E,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one (CID 163053797) is (1S,3aE,6E,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one.
What is the SMILES notation for (1S,3aE,6E,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one?
The canonical SMILES for (1S,3aE,6E,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one is CO[C@H]1OC(=O)/C2=C/C/C=C(\C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H]21.
What is the InChIKey of (1S,3aE,6E,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one?
The InChIKey is ADVRQUCBLYRORP-GFOZPZANSA-N. The full InChI is InChI=1S/C21H32O3/c1-14(2)8-6-10-16(4)17-13-12-15(3)9-7-11-18-19(17)21(23-5)24-20(18)22/h8-9,11,16-17,19,21H,6-7,10,12-13H2,1-5H3/b15-9+,18-11+/t16-,17+,19+,21+/m1/s1.
What are the key properties of (1S,3aE,6E,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one?
(1S,3aE,6E,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one has a molecular weight of 332.48 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aE,6E,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one is sourced from PubChem (CID 163053797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).