(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

C21H32O4 — CID 162981011

IUPAC(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
SMILESC=C1C[C@@H](O)/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)(C)OC)CO[C@H](O)[C@@H]12
InChIInChI=1S/C21H32O4/c1-14-8-9-18-16(7-6-10-21(3,4)24-5)13-25-20(23)19(18)15(2)12-17(22)11-14/h6-7,10-11,17-20,22-23H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+,16-7-/t17-,18+,19-,20-/m0/s1
InChIKeyVFTOIFVTLGVBAQ-OUAGBGQSSA-N
MW348.48 g/mol
LogP3.52
Rot. Bonds3

About (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

(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 (PubChem CID 162981011) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162981011
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(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
SMILESC=C1C[C@@H](O)/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)(C)OC)CO[C@H](O)[C@@H]12
InChIInChI=1S/C21H32O4/c1-14-8-9-18-16(7-6-10-21(3,4)24-5)13-25-20(23)19(18)15(2)12-17(22)11-14/h6-7,10-11,17-20,22-23H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+,16-7-/t17-,18+,19-,20-/m0/s1
InChIKeyVFTOIFVTLGVBAQ-OUAGBGQSSA-N
XLogP3.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran
CID 22216621
(3aR,6E,8S,10E)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 118701730
(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
(2R,4aR,8aS)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-2-ol
CID 10932014
(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
(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
(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
(4Z,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
CID 11507961
(4R)-3-(4-methoxy-4-methylpent-2-enylidene)-4,6-dimethyl-4H-pyrano[2,3-b]chromen-5-one
CID 163040873

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@@H](O)/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)(C)OC)CO[C@H](O)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is VFTOIFVTLGVBAQ-OUAGBGQSSA-N. The full InChI is InChI=1S/C21H32O4/c1-14-8-9-18-16(7-6-10-21(3,4)24-5)13-25-20(23)19(18)15(2)12-17(22)11-14/h6-7,10-11,17-20,22-23H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+,16-7-/t17-,18+,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.48 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162981011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).