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

C19H28O2 — CID 163017165

IUPAC(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-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](CC/C=C\C)C(=O)OC[C@@H]12
InChIInChI=1S/C19H28O2/c1-4-5-6-10-17-16-12-11-14(2)8-7-9-15(3)18(16)13-21-19(17)20/h4-5,8,16-18H,3,6-7,9-13H2,1-2H3/b5-4-,14-8+/t16-,17+,18+/m1/s1
InChIKeyGKABKNNFQVJNPO-YPLLGKAFSA-N
MW288.43 g/mol
LogP4.82
Rot. Bonds3

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

(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one (PubChem CID 163017165) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one.

Molecular Properties

Compound Name(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
PubChem CID163017165
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-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](CC/C=C\C)C(=O)OC[C@@H]12
InChIInChI=1S/C19H28O2/c1-4-5-6-10-17-16-12-11-14(2)8-7-9-15(3)18(16)13-21-19(17)20/h4-5,8,16-18H,3,6-7,9-13H2,1-2H3/b5-4-,14-8+/t16-,17+,18+/m1/s1
InChIKeyGKABKNNFQVJNPO-YPLLGKAFSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one with MolForge

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Related Compounds

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Cnidilide
CID 160710
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
Diisostearyl Dimer Dilinoleate
CID 71587394
Butyloctyl Oleate
CID 71587487
Ethyl 11-(cyclopent-2-en-1-yl)undecanoate
CID 19082
Diisopropyl dilinoleate
CID 57356744

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The IUPAC name of (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one (CID 163017165) is (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one.
What is the SMILES notation for (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The canonical SMILES for (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-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](CC/C=C\C)C(=O)OC[C@@H]12.
What is the InChIKey of (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The InChIKey is GKABKNNFQVJNPO-YPLLGKAFSA-N. The full InChI is InChI=1S/C19H28O2/c1-4-5-6-10-17-16-12-11-14(2)8-7-9-15(3)18(16)13-21-19(17)20/h4-5,8,16-18H,3,6-7,9-13H2,1-2H3/b5-4-,14-8+/t16-,17+,18+/m1/s1.
What are the key properties of (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one has a molecular weight of 288.43 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one is sourced from PubChem (CID 163017165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).