(1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one

C15H20O4 — CID 50993900

IUPAC(1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
SMILESCC1=C2C[C@@H]3[C@@](C)(C[C@@H]2OC1=O)[C@@H]1C[C@@H]1[C@]3(O)CO
InChIInChI=1S/C15H20O4/c1-7-8-3-12-14(2,5-11(8)19-13(7)17)9-4-10(9)15(12,18)6-16/h9-12,16,18H,3-6H2,1-2H3/t9-,10+,11+,12-,14+,15-/m1/s1
InChIKeyQKAOLXBSWUJRPA-NBVFDPJVSA-N
MW264.32 g/mol
LogP1.02
Rot. Bonds1

About (1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one

(1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one (PubChem CID 50993900) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one.

Molecular Properties

Compound Name(1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
PubChem CID50993900
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
SMILESCC1=C2C[C@@H]3[C@@](C)(C[C@@H]2OC1=O)[C@@H]1C[C@@H]1[C@]3(O)CO
InChIInChI=1S/C15H20O4/c1-7-8-3-12-14(2,5-11(8)19-13(7)17)9-4-10(9)15(12,18)6-16/h9-12,16,18H,3-6H2,1-2H3/t9-,10+,11+,12-,14+,15-/m1/s1
InChIKeyQKAOLXBSWUJRPA-NBVFDPJVSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The IUPAC name of (1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one (CID 50993900) is (1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one.
What is the SMILES notation for (1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The canonical SMILES for (1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one is CC1=C2C[C@@H]3[C@@](C)(C[C@@H]2OC1=O)[C@@H]1C[C@@H]1[C@]3(O)CO.
What is the InChIKey of (1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The InChIKey is QKAOLXBSWUJRPA-NBVFDPJVSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-8-3-12-14(2,5-11(8)19-13(7)17)9-4-10(9)15(12,18)6-16/h9-12,16,18H,3-6H2,1-2H3/t9-,10+,11+,12-,14+,15-/m1/s1.
What are the key properties of (1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
(1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one has a molecular weight of 264.32 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one is sourced from PubChem (CID 50993900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).