(1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one

C20H34O4 — CID 162924949

IUPAC(1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one
SMILESCC(C)/C1=C\[C@@H](O)[C@](C)(O)CC(=O)C[C@H](C)CC[C@H]2O[C@]2(C)CC1
InChIInChI=1S/C20H34O4/c1-13(2)15-8-9-20(5)18(24-20)7-6-14(3)10-16(21)12-19(4,23)17(22)11-15/h11,13-14,17-18,22-23H,6-10,12H2,1-5H3/b15-11-/t14-,17-,18-,19-,20-/m1/s1
InChIKeyKMGLSHJNTMTELI-ZQAOOPNPSA-N
MW338.49 g/mol
LogP3.40
Rot. Bonds1

About (1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one

(1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one (PubChem CID 162924949) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one.

Molecular Properties

Compound Name(1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one
PubChem CID162924949
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one
SMILESCC(C)/C1=C\[C@@H](O)[C@](C)(O)CC(=O)C[C@H](C)CC[C@H]2O[C@]2(C)CC1
InChIInChI=1S/C20H34O4/c1-13(2)15-8-9-20(5)18(24-20)7-6-14(3)10-16(21)12-19(4,23)17(22)11-15/h11,13-14,17-18,22-23H,6-10,12H2,1-5H3/b15-11-/t14-,17-,18-,19-,20-/m1/s1
InChIKeyKMGLSHJNTMTELI-ZQAOOPNPSA-N
XLogP3.40
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.40
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 (1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one?
The IUPAC name of (1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one (CID 162924949) is (1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one.
What is the SMILES notation for (1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one?
The canonical SMILES for (1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one is CC(C)/C1=C\[C@@H](O)[C@](C)(O)CC(=O)C[C@H](C)CC[C@H]2O[C@]2(C)CC1.
What is the InChIKey of (1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one?
The InChIKey is KMGLSHJNTMTELI-ZQAOOPNPSA-N. The full InChI is InChI=1S/C20H34O4/c1-13(2)15-8-9-20(5)18(24-20)7-6-14(3)10-16(21)12-19(4,23)17(22)11-15/h11,13-14,17-18,22-23H,6-10,12H2,1-5H3/b15-11-/t14-,17-,18-,19-,20-/m1/s1.
What are the key properties of (1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one?
(1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one has a molecular weight of 338.49 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8R,9R,10Z,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one is sourced from PubChem (CID 162924949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).