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

C15H18O3 — CID 75597583

IUPAC13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one
SMILESCC1=C2CC3=C(CO)C4CC4C3(C)CC2OC1=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
InChIKeyMTQDWDRXGBDENC-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.97
Rot. Bonds1

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

13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one (PubChem CID 75597583) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one.

Molecular Properties

Compound Name13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one
PubChem CID75597583
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one
SMILESCC1=C2CC3=C(CO)C4CC4C3(C)CC2OC1=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
InChIKeyMTQDWDRXGBDENC-UHFFFAOYSA-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 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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Related Compounds

Chlorajapolide A, (rel)-
CID 50993826
Chlorajapolide B, (rel)-
CID 50993898
Chlorajapolide C, (rel)-
CID 50993899
1beta,8alpha-Dihydroxyeremophila-7(11),9-dien-12,8-olide
CID 11357536
(4aR,5S,8R,9aR)-8-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 44575412
Sarcandralactone B
CID 44627499
(3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide
CID 73189506
(1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
CID 118707475
Nigriterpene A
CID 132961840
(7S,9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one
CID 137655389
(6S,8R,8aS,9aR)-6,8,9a-trihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 145958730
(4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 15226439

Frequently Asked Questions

What is the IUPAC name of 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 13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one (CID 75597583) is 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 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 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)C4CC4C3(C)CC2OC1=O.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one?
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 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 75597583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).