(4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one

C20H30O2 — CID 162999538

IUPAC(4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
SMILESC=C1CC/C=C(\C)CC[C@H]2[C@@H]1COC(=O)[C@H]2CCC=C(C)C
InChIInChI=1S/C20H30O2/c1-14(2)7-5-10-18-17-12-11-15(3)8-6-9-16(4)19(17)13-22-20(18)21/h7-8,17-19H,4-6,9-13H2,1-3H3/b15-8+/t17-,18+,19-/m1/s1
InChIKeyIGKFNPVVYQKSIH-MMPHEUFTSA-N
MW302.46 g/mol
LogP5.21
Rot. Bonds3

About (4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one

(4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one (PubChem CID 162999538) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one.

Molecular Properties

Compound Name(4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
PubChem CID162999538
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
SMILESC=C1CC/C=C(\C)CC[C@H]2[C@@H]1COC(=O)[C@H]2CCC=C(C)C
InChIInChI=1S/C20H30O2/c1-14(2)7-5-10-18-17-12-11-15(3)8-6-9-16(4)19(17)13-22-20(18)21/h7-8,17-19H,4-6,9-13H2,1-3H3/b15-8+/t17-,18+,19-/m1/s1
InChIKeyIGKFNPVVYQKSIH-MMPHEUFTSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 (4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The IUPAC name of (4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one (CID 162999538) is (4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one.
What is the SMILES notation for (4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The canonical SMILES for (4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one is C=C1CC/C=C(\C)CC[C@H]2[C@@H]1COC(=O)[C@H]2CCC=C(C)C.
What is the InChIKey of (4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The InChIKey is IGKFNPVVYQKSIH-MMPHEUFTSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(2)7-5-10-18-17-12-11-15(3)8-6-9-16(4)19(17)13-22-20(18)21/h7-8,17-19H,4-6,9-13H2,1-3H3/b15-8+/t17-,18+,19-/m1/s1.
What are the key properties of (4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
(4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one has a molecular weight of 302.46 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one is sourced from PubChem (CID 162999538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).