(1S,4E,4aS,7E,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol

C20H30O4 — CID 162953132

IUPAC(1S,4E,4aS,7E,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-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@H]3OC3(C)C)CO[C@H](O)[C@@H]12
InChIInChI=1S/C20H30O4/c1-12-5-7-16-14(6-8-17-20(3,4)24-17)11-23-19(22)18(16)13(2)10-15(21)9-12/h6,9,15-19,21-22H,2,5,7-8,10-11H2,1,3-4H3/b12-9+,14-6-/t15-,16-,17-,18+,19+/m1/s1
InChIKeyBKEVIEYLBYCAMR-OEGJEVASSA-N
MW334.46 g/mol
LogP3.11
Rot. Bonds2

About (1S,4E,4aS,7E,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol

(1S,4E,4aS,7E,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol (PubChem CID 162953132) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,4E,4aS,7E,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-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,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol
PubChem CID162953132
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,4E,4aS,7E,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-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@H]3OC3(C)C)CO[C@H](O)[C@@H]12
InChIInChI=1S/C20H30O4/c1-12-5-7-16-14(6-8-17-20(3,4)24-17)11-23-19(22)18(16)13(2)10-15(21)9-12/h6,9,15-19,21-22H,2,5,7-8,10-11H2,1,3-4H3/b12-9+,14-6-/t15-,16-,17-,18+,19+/m1/s1
InChIKeyBKEVIEYLBYCAMR-OEGJEVASSA-N
XLogP3.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4E,4aS,7E,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4E,4aS,7E,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-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,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol (CID 162953132) is (1S,4E,4aS,7E,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-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,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-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,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-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@H]3OC3(C)C)CO[C@H](O)[C@@H]12.
What is the InChIKey of (1S,4E,4aS,7E,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol?
The InChIKey is BKEVIEYLBYCAMR-OEGJEVASSA-N. The full InChI is InChI=1S/C20H30O4/c1-12-5-7-16-14(6-8-17-20(3,4)24-17)11-23-19(22)18(16)13(2)10-15(21)9-12/h6,9,15-19,21-22H,2,5,7-8,10-11H2,1,3-4H3/b12-9+,14-6-/t15-,16-,17-,18+,19+/m1/s1.
What are the key properties of (1S,4E,4aS,7E,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol?
(1S,4E,4aS,7E,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol has a molecular weight of 334.46 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,4aS,7E,9S,11aR)-4-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol is sourced from PubChem (CID 162953132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).