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

C20H30O3 — CID 10471153

IUPAC(4S,4aS,7E,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-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)CO)C(=O)OC[C@@H]12
InChIInChI=1S/C20H30O3/c1-14-6-4-8-16(3)19-13-23-20(22)18(17(19)11-10-14)9-5-7-15(2)12-21/h6-7,17-19,21H,3-5,8-13H2,1-2H3/b14-6+,15-7+/t17-,18+,19+/m1/s1
InChIKeyLNLQRIXGNMRQCA-FYFUPCDPSA-N
MW318.46 g/mol
LogP4.19
Rot. Bonds4

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

(4S,4aS,7E,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one (PubChem CID 10471153) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4S,4aS,7E,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one.

Molecular Properties

Compound Name(4S,4aS,7E,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
PubChem CID10471153
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4S,4aS,7E,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-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)CO)C(=O)OC[C@@H]12
InChIInChI=1S/C20H30O3/c1-14-6-4-8-16(3)19-13-23-20(22)18(17(19)11-10-14)9-5-7-15(2)12-21/h6-7,17-19,21H,3-5,8-13H2,1-2H3/b14-6+,15-7+/t17-,18+,19+/m1/s1
InChIKeyLNLQRIXGNMRQCA-FYFUPCDPSA-N
XLogP4.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7E,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The IUPAC name of (4S,4aS,7E,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one (CID 10471153) is (4S,4aS,7E,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one.
What is the SMILES notation for (4S,4aS,7E,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The canonical SMILES for (4S,4aS,7E,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-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)CO)C(=O)OC[C@@H]12.
What is the InChIKey of (4S,4aS,7E,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The InChIKey is LNLQRIXGNMRQCA-FYFUPCDPSA-N. The full InChI is InChI=1S/C20H30O3/c1-14-6-4-8-16(3)19-13-23-20(22)18(17(19)11-10-14)9-5-7-15(2)12-21/h6-7,17-19,21H,3-5,8-13H2,1-2H3/b14-6+,15-7+/t17-,18+,19+/m1/s1.
What are the key properties of (4S,4aS,7E,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
(4S,4aS,7E,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one has a molecular weight of 318.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7E,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one is sourced from PubChem (CID 10471153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).