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

C19H28O3 — CID 11722586

IUPAC(4S,4aS,7E,11aR)-4-[(Z)-5-hydroxypent-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\CO)C(=O)OC[C@@H]12
InChIInChI=1S/C19H28O3/c1-14-7-6-8-15(2)18-13-22-19(21)17(16(18)11-10-14)9-4-3-5-12-20/h3,5,7,16-18,20H,2,4,6,8-13H2,1H3/b5-3-,14-7+/t16-,17+,18+/m1/s1
InChIKeyXPGKNDIUGKZTKO-GJHLYATASA-N
MW304.43 g/mol
LogP3.80
Rot. Bonds4

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

(4S,4aS,7E,11aR)-4-[(Z)-5-hydroxypent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one (PubChem CID 11722586) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (4S,4aS,7E,11aR)-4-[(Z)-5-hydroxypent-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-[(Z)-5-hydroxypent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
PubChem CID11722586
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(4S,4aS,7E,11aR)-4-[(Z)-5-hydroxypent-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\CO)C(=O)OC[C@@H]12
InChIInChI=1S/C19H28O3/c1-14-7-6-8-15(2)18-13-22-19(21)17(16(18)11-10-14)9-4-3-5-12-20/h3,5,7,16-18,20H,2,4,6,8-13H2,1H3/b5-3-,14-7+/t16-,17+,18+/m1/s1
InChIKeyXPGKNDIUGKZTKO-GJHLYATASA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.80
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-[(Z)-5-hydroxypent-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-[(Z)-5-hydroxypent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one (CID 11722586) is (4S,4aS,7E,11aR)-4-[(Z)-5-hydroxypent-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-[(Z)-5-hydroxypent-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-[(Z)-5-hydroxypent-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\CO)C(=O)OC[C@@H]12.
What is the InChIKey of (4S,4aS,7E,11aR)-4-[(Z)-5-hydroxypent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The InChIKey is XPGKNDIUGKZTKO-GJHLYATASA-N. The full InChI is InChI=1S/C19H28O3/c1-14-7-6-8-15(2)18-13-22-19(21)17(16(18)11-10-14)9-4-3-5-12-20/h3,5,7,16-18,20H,2,4,6,8-13H2,1H3/b5-3-,14-7+/t16-,17+,18+/m1/s1.
What are the key properties of (4S,4aS,7E,11aR)-4-[(Z)-5-hydroxypent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
(4S,4aS,7E,11aR)-4-[(Z)-5-hydroxypent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one has a molecular weight of 304.43 g/mol, XLogP of 3.80, 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-[(Z)-5-hydroxypent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one is sourced from PubChem (CID 11722586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).