(1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one

C23H34O5 — CID 162957788

IUPAC(1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one
SMILESC=C1CC(=O)/C=C(/C)CC[C@@H]2C(=C/C=C/C(C)(C)OC)[C@@H](OC)O[C@H](OC)[C@@H]12
InChIInChI=1S/C23H34O5/c1-15-10-11-18-19(9-8-12-23(3,4)27-7)21(25-5)28-22(26-6)20(18)16(2)14-17(24)13-15/h8-9,12-13,18,20-22H,2,10-11,14H2,1,3-7H3/b12-8+,15-13-,19-9?/t18-,20+,21+,22+/m1/s1
InChIKeySWDXYFIXGCHEQG-KRKYESDESA-N
MW390.52 g/mol
LogP4.36
Rot. Bonds5

About (1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one

(1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one (PubChem CID 162957788) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one.

Molecular Properties

Compound Name(1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one
PubChem CID162957788
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one
SMILESC=C1CC(=O)/C=C(/C)CC[C@@H]2C(=C/C=C/C(C)(C)OC)[C@@H](OC)O[C@H](OC)[C@@H]12
InChIInChI=1S/C23H34O5/c1-15-10-11-18-19(9-8-12-23(3,4)27-7)21(25-5)28-22(26-6)20(18)16(2)14-17(24)13-15/h8-9,12-13,18,20-22H,2,10-11,14H2,1,3-7H3/b12-8+,15-13-,19-9?/t18-,20+,21+,22+/m1/s1
InChIKeySWDXYFIXGCHEQG-KRKYESDESA-N
XLogP4.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one?
The IUPAC name of (1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one (CID 162957788) is (1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one.
What is the SMILES notation for (1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one?
The canonical SMILES for (1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one is C=C1CC(=O)/C=C(/C)CC[C@@H]2C(=C/C=C/C(C)(C)OC)[C@@H](OC)O[C@H](OC)[C@@H]12.
What is the InChIKey of (1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one?
The InChIKey is SWDXYFIXGCHEQG-KRKYESDESA-N. The full InChI is InChI=1S/C23H34O5/c1-15-10-11-18-19(9-8-12-23(3,4)27-7)21(25-5)28-22(26-6)20(18)16(2)14-17(24)13-15/h8-9,12-13,18,20-22H,2,10-11,14H2,1,3-7H3/b12-8+,15-13-,19-9?/t18-,20+,21+,22+/m1/s1.
What are the key properties of (1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one?
(1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one has a molecular weight of 390.52 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one is sourced from PubChem (CID 162957788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).