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

C15H18O3 — CID 50993899

IUPAC(7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one
SMILESCC1=C2CC3=C(CO)[C@H]4C[C@H]4[C@]3(C)C[C@@H]2OC1=O
InChIInChI=1S/C15H18O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h9,11,13,16H,3-6H2,1-2H3/t9-,11-,13+,15+/m1/s1
InChIKeyMTQDWDRXGBDENC-RNKJKDHYSA-N
MW246.31 g/mol
LogP1.97
Rot. Bonds1

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

(7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one (PubChem CID 50993899) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one.

Molecular Properties

Compound Name(7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one
PubChem CID50993899
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one
SMILESCC1=C2CC3=C(CO)[C@H]4C[C@H]4[C@]3(C)C[C@@H]2OC1=O
InChIInChI=1S/C15H18O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h9,11,13,16H,3-6H2,1-2H3/t9-,11-,13+,15+/m1/s1
InChIKeyMTQDWDRXGBDENC-RNKJKDHYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one?
The IUPAC name of (7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one (CID 50993899) is (7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one.
What is the SMILES notation for (7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one?
The canonical SMILES for (7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one is CC1=C2CC3=C(CO)[C@H]4C[C@H]4[C@]3(C)C[C@@H]2OC1=O.
What is the InChIKey of (7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one?
The InChIKey is MTQDWDRXGBDENC-RNKJKDHYSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h9,11,13,16H,3-6H2,1-2H3/t9-,11-,13+,15+/m1/s1.
What are the key properties of (7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one?
(7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one has a molecular weight of 246.31 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one is sourced from PubChem (CID 50993899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).