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

C20H28O2 — CID 10357465

IUPAC(4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
SMILESC=C1CC/C=C(\C)CC[C@@H]2/C(=C\CC=C(C)C)COC(=O)[C@@H]12
InChIInChI=1S/C20H28O2/c1-14(2)7-5-10-17-13-22-20(21)19-16(4)9-6-8-15(3)11-12-18(17)19/h7-8,10,18-19H,4-6,9,11-13H2,1-3H3/b15-8+,17-10-/t18-,19+/m1/s1
InChIKeyXNRBKWSISMUNFK-GEUXUOHFSA-N
MW300.44 g/mol
LogP5.13
Rot. Bonds2

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

(4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one (PubChem CID 10357465) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one.

Molecular Properties

Compound Name(4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
PubChem CID10357465
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
SMILESC=C1CC/C=C(\C)CC[C@@H]2/C(=C\CC=C(C)C)COC(=O)[C@@H]12
InChIInChI=1S/C20H28O2/c1-14(2)7-5-10-17-13-22-20(21)19-16(4)9-6-8-15(3)11-12-18(17)19/h7-8,10,18-19H,4-6,9,11-13H2,1-3H3/b15-8+,17-10-/t18-,19+/m1/s1
InChIKeyXNRBKWSISMUNFK-GEUXUOHFSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one?
The IUPAC name of (4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one (CID 10357465) is (4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one.
What is the SMILES notation for (4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one?
The canonical SMILES for (4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one is C=C1CC/C=C(\C)CC[C@@H]2/C(=C\CC=C(C)C)COC(=O)[C@@H]12.
What is the InChIKey of (4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one?
The InChIKey is XNRBKWSISMUNFK-GEUXUOHFSA-N. The full InChI is InChI=1S/C20H28O2/c1-14(2)7-5-10-17-13-22-20(21)19-16(4)9-6-8-15(3)11-12-18(17)19/h7-8,10,18-19H,4-6,9,11-13H2,1-3H3/b15-8+,17-10-/t18-,19+/m1/s1.
What are the key properties of (4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one?
(4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one has a molecular weight of 300.44 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one is sourced from PubChem (CID 10357465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).