(1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one

C19H30O3 — CID 71470206

IUPAC(1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one
SMILESC=CC1CCC2[C@@H](O[C@@H](O)CC3C(C)(C)CCC[C@]23C)C1=O
InChIInChI=1S/C19H30O3/c1-5-12-7-8-13-17(16(12)21)22-15(20)11-14-18(2,3)9-6-10-19(13,14)4/h5,12-15,17,20H,1,6-11H2,2-4H3/t12?,13?,14?,15-,17-,19-/m1/s1
InChIKeyOLYZLUIFXUTLQP-MCKRXBQZSA-N
MW306.45 g/mol
LogP3.71
Rot. Bonds1

About (1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one

(1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one (PubChem CID 71470206) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one.

Molecular Properties

Compound Name(1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one
PubChem CID71470206
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one
SMILESC=CC1CCC2[C@@H](O[C@@H](O)CC3C(C)(C)CCC[C@]23C)C1=O
InChIInChI=1S/C19H30O3/c1-5-12-7-8-13-17(16(12)21)22-15(20)11-14-18(2,3)9-6-10-19(13,14)4/h5,12-15,17,20H,1,6-11H2,2-4H3/t12?,13?,14?,15-,17-,19-/m1/s1
InChIKeyOLYZLUIFXUTLQP-MCKRXBQZSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 10977819
(2R,3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-2-ol
CID 14240412
(4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one
CID 42621023
(1R,2R,4R,9R,10S,12S,13R,16R)-2,12,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 25195034
(4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
CID 91747194
7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
CID 162910734
(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-2-one
CID 52947373
3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde
CID 163034904
(3aR,4S,5aS,9aS,9bS)-4-hydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
CID 163067020
(3R,4aR,6aS,10aS,10bS)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
CID 14219437
3-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]oxolan-2-one
CID 75022103

Frequently Asked Questions

What is the IUPAC name of (1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one?
The IUPAC name of (1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one (CID 71470206) is (1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one.
What is the SMILES notation for (1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one?
The canonical SMILES for (1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one is C=CC1CCC2[C@@H](O[C@@H](O)CC3C(C)(C)CCC[C@]23C)C1=O.
What is the InChIKey of (1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one?
The InChIKey is OLYZLUIFXUTLQP-MCKRXBQZSA-N. The full InChI is InChI=1S/C19H30O3/c1-5-12-7-8-13-17(16(12)21)22-15(20)11-14-18(2,3)9-6-10-19(13,14)4/h5,12-15,17,20H,1,6-11H2,2-4H3/t12?,13?,14?,15-,17-,19-/m1/s1.
What are the key properties of (1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one?
(1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one has a molecular weight of 306.45 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one is sourced from PubChem (CID 71470206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).