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

C23H36O5 — CID 24851288

IUPAC(1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-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)OC)[C@@H](OC)O[C@H](OC)[C@@H]12
InChIInChI=1S/C23H36O5/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/h8-9,12-13,17-18,20-22,24H,2,10-11,14H2,1,3-7H3/b12-8+,15-13+,19-9-/t17-,18+,20-,21-,22-/m0/s1
InChIKeyITJGGQBNZBMBLH-BEEUFEQASA-N
MW392.54 g/mol
LogP4.15
Rot. Bonds5

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

(1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol (PubChem CID 24851288) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is (1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol.

Molecular Properties

Compound Name(1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol
PubChem CID24851288
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name(1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-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)OC)[C@@H](OC)O[C@H](OC)[C@@H]12
InChIInChI=1S/C23H36O5/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/h8-9,12-13,17-18,20-22,24H,2,10-11,14H2,1,3-7H3/b12-8+,15-13+,19-9-/t17-,18+,20-,21-,22-/m0/s1
InChIKeyITJGGQBNZBMBLH-BEEUFEQASA-N
XLogP4.15
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol
CID 163044443
(1S,4E,4aS,7E,9R,11aR)-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol
CID 162981011
(E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol
CID 177391030
(1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol
CID 162846301
[3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
CID 74052489
(3aR,6E,8S,10E)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 118701730
(2R,4aR,8aS)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-2-ol
CID 10932014
[(1R,4aS,9R,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate
CID 171319429
(2R,3aS,6Z,10Z,11aR)-2-[[(2R,3aS,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-yl]oxy]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan
CID 162961955
(9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 75053405
(1S,2R,4aR,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-2-ol
CID 163193673
(1S,2S,4aR,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-2-ol
CID 162908885

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol?
The IUPAC name of (1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol (CID 24851288) is (1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol.
What is the SMILES notation for (1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol?
The canonical SMILES for (1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-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)OC)[C@@H](OC)O[C@H](OC)[C@@H]12.
What is the InChIKey of (1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol?
The InChIKey is ITJGGQBNZBMBLH-BEEUFEQASA-N. The full InChI is InChI=1S/C23H36O5/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/h8-9,12-13,17-18,20-22,24H,2,10-11,14H2,1,3-7H3/b12-8+,15-13+,19-9-/t17-,18+,20-,21-,22-/m0/s1.
What are the key properties of (1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol?
(1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol has a molecular weight of 392.54 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol is sourced from PubChem (CID 24851288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).