1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

C16H20O6 — CID 78070996

IUPAC1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESCOc1cc(OC)c2c(c1)C(=O)C1CC(O)CC2(O)C1CO
InChIInChI=1S/C16H20O6/c1-21-9-4-11-14(13(5-9)22-2)16(20)6-8(18)3-10(15(11)19)12(16)7-17/h4-5,8,10,12,17-18,20H,3,6-7H2,1-2H3
InChIKeyKKVJAMUGDMBKBM-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.47
Rot. Bonds3

About 1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 78070996) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
PubChem CID78070996
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESCOc1cc(OC)c2c(c1)C(=O)C1CC(O)CC2(O)C1CO
InChIInChI=1S/C16H20O6/c1-21-9-4-11-14(13(5-9)22-2)16(20)6-8(18)3-10(15(11)19)12(16)7-17/h4-5,8,10,12,17-18,20H,3,6-7H2,1-2H3
InChIKeyKKVJAMUGDMBKBM-UHFFFAOYSA-N
XLogP0.47
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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2-(5,7-dimethoxy-1-methyl-3-oxo-2H-inden-1-yl)acetic acid
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[1-[(2,4,6-trimethoxyphenyl)methyl]cyclopropyl]methanol
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2,2-dimethyl-3-[(2,4,6-trimethoxyphenyl)methylamino]cyclobutan-1-ol
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CID 132605134
4,6-dimethoxy-3'-methylspiro[2-benzofuran-3,2'-oxolane]-1-one
CID 101062400
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CID 101342818
(1R)-2-benzyl-1-hydroxy-5,7-dimethoxy-N,N-dimethyl-3-oxoisoindole-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The IUPAC name of 1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (CID 78070996) is 1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.
What is the SMILES notation for 1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The canonical SMILES for 1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is COc1cc(OC)c2c(c1)C(=O)C1CC(O)CC2(O)C1CO.
What is the InChIKey of 1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The InChIKey is KKVJAMUGDMBKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-21-9-4-11-14(13(5-9)22-2)16(20)6-8(18)3-10(15(11)19)12(16)7-17/h4-5,8,10,12,17-18,20H,3,6-7H2,1-2H3.
What are the key properties of 1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 308.33 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 78070996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).