[(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol

C20H30O2 — CID 122397209

IUPAC[(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol
SMILESC=C1CC/C=C(\C)CCC2C1COC2(/C=C/C=C(C)C)CO
InChIInChI=1S/C20H30O2/c1-15(2)7-6-12-20(14-21)19-11-10-16(3)8-5-9-17(4)18(19)13-22-20/h6-8,12,18-19,21H,4-5,9-11,13-14H2,1-3H3/b12-6+,16-8+
InChIKeyKPHXYVWOADDFAS-KTNLBENASA-N
MW302.46 g/mol
LogP4.58
Rot. Bonds3

About [(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol

[(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol (PubChem CID 122397209) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is [(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol.

Molecular Properties

Compound Name[(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol
PubChem CID122397209
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name[(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol
SMILESC=C1CC/C=C(\C)CCC2C1COC2(/C=C/C=C(C)C)CO
InChIInChI=1S/C20H30O2/c1-15(2)7-6-12-20(14-21)19-11-10-16(3)8-5-9-17(4)18(19)13-22-20/h6-8,12,18-19,21H,4-5,9-11,13-14H2,1-3H3/b12-6+,16-8+
InChIKeyKPHXYVWOADDFAS-KTNLBENASA-N
XLogP4.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol?
The IUPAC name of [(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol (CID 122397209) is [(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol.
What is the SMILES notation for [(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol?
The canonical SMILES for [(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol is C=C1CC/C=C(\C)CCC2C1COC2(/C=C/C=C(C)C)CO.
What is the InChIKey of [(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol?
The InChIKey is KPHXYVWOADDFAS-KTNLBENASA-N. The full InChI is InChI=1S/C20H30O2/c1-15(2)7-6-12-20(14-21)19-11-10-16(3)8-5-9-17(4)18(19)13-22-20/h6-8,12,18-19,21H,4-5,9-11,13-14H2,1-3H3/b12-6+,16-8+.
What are the key properties of [(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol?
[(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol has a molecular weight of 302.46 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydro-1H-cyclonona[c]furan-3-yl]methanol is sourced from PubChem (CID 122397209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).