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

C20H30O2 — CID 10402679

IUPAC(3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
SMILESCC(C)=CCC[C@H](C)[C@H]1CC/C(C)=C/C/C=C2/C(=O)OC[C@@H]21
InChIInChI=1S/C20H30O2/c1-14(2)7-5-9-16(4)17-12-11-15(3)8-6-10-18-19(17)13-22-20(18)21/h7-8,10,16-17,19H,5-6,9,11-13H2,1-4H3/b15-8+,18-10+/t16-,17+,19+/m0/s1
InChIKeyNXLGBKUVXJCGJY-DWVFOJLJSA-N
MW302.46 g/mol
LogP5.21
Rot. Bonds4

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

(3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one (PubChem CID 10402679) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one.

Molecular Properties

Compound Name(3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
PubChem CID10402679
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
SMILESCC(C)=CCC[C@H](C)[C@H]1CC/C(C)=C/C/C=C2/C(=O)OC[C@@H]21
InChIInChI=1S/C20H30O2/c1-14(2)7-5-9-16(4)17-12-11-15(3)8-6-10-18-19(17)13-22-20(18)21/h7-8,10,16-17,19H,5-6,9,11-13H2,1-4H3/b15-8+,18-10+/t16-,17+,19+/m0/s1
InChIKeyNXLGBKUVXJCGJY-DWVFOJLJSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aE,6E,10R,10aR)-7-methyl-10-[(2S)-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 (3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one?
The IUPAC name of (3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one (CID 10402679) is (3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one.
What is the SMILES notation for (3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one?
The canonical SMILES for (3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one is CC(C)=CCC[C@H](C)[C@H]1CC/C(C)=C/C/C=C2/C(=O)OC[C@@H]21.
What is the InChIKey of (3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one?
The InChIKey is NXLGBKUVXJCGJY-DWVFOJLJSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(2)7-5-9-16(4)17-12-11-15(3)8-6-10-18-19(17)13-22-20(18)21/h7-8,10,16-17,19H,5-6,9,11-13H2,1-4H3/b15-8+,18-10+/t16-,17+,19+/m0/s1.
What are the key properties of (3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one?
(3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one has a molecular weight of 302.46 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one is sourced from PubChem (CID 10402679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).