(1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol

C22H34O4 — CID 163186785

IUPAC(1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol
SMILESC=C1C[C@@H](O)/C=C(/C)CC[C@@H]2/C(=C\C=C\C(C)C)[C@@H](OC)O[C@H](OC)[C@@H]12
InChIInChI=1S/C22H34O4/c1-14(2)8-7-9-19-18-11-10-15(3)12-17(23)13-16(4)20(18)22(25-6)26-21(19)24-5/h7-9,12,14,17-18,20-23H,4,10-11,13H2,1-3,5-6H3/b8-7+,15-12-,19-9+/t17-,18+,20-,21-,22-/m0/s1
InChIKeyLKDFPVGNFJBDEC-SFJWGUEJSA-N
MW362.51 g/mol
LogP4.38
Rot. Bonds4

About (1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol

(1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol (PubChem CID 163186785) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol.

Molecular Properties

Compound Name(1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol
PubChem CID163186785
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol
SMILESC=C1C[C@@H](O)/C=C(/C)CC[C@@H]2/C(=C\C=C\C(C)C)[C@@H](OC)O[C@H](OC)[C@@H]12
InChIInChI=1S/C22H34O4/c1-14(2)8-7-9-19-18-11-10-15(3)12-17(23)13-16(4)20(18)22(25-6)26-21(19)24-5/h7-9,12,14,17-18,20-23H,4,10-11,13H2,1-3,5-6H3/b8-7+,15-12-,19-9+/t17-,18+,20-,21-,22-/m0/s1
InChIKeyLKDFPVGNFJBDEC-SFJWGUEJSA-N
XLogP4.38
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol?
The IUPAC name of (1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol (CID 163186785) is (1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol.
What is the SMILES notation for (1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol?
The canonical SMILES for (1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol is C=C1C[C@@H](O)/C=C(/C)CC[C@@H]2/C(=C\C=C\C(C)C)[C@@H](OC)O[C@H](OC)[C@@H]12.
What is the InChIKey of (1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol?
The InChIKey is LKDFPVGNFJBDEC-SFJWGUEJSA-N. The full InChI is InChI=1S/C22H34O4/c1-14(2)8-7-9-19-18-11-10-15(3)12-17(23)13-16(4)20(18)22(25-6)26-21(19)24-5/h7-9,12,14,17-18,20-23H,4,10-11,13H2,1-3,5-6H3/b8-7+,15-12-,19-9+/t17-,18+,20-,21-,22-/m0/s1.
What are the key properties of (1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol?
(1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol has a molecular weight of 362.51 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4E,4aS,7Z,9R,11aR)-1,3-dimethoxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol is sourced from PubChem (CID 163186785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).