12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one

C21H20O4 — CID 162406258

IUPAC12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one
SMILESCOc1ccc2c(c1)C1C(CO)C1c1cc(OC)ccc1C1C(=O)C21
InChIInChI=1S/C21H20O4/c1-24-10-3-5-12-14(7-10)17-16(9-22)18(17)15-8-11(25-2)4-6-13(15)20-19(12)21(20)23/h3-8,16-20,22H,9H2,1-2H3
InChIKeyGPBQUZUJCMPHDQ-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.96
Rot. Bonds3

About 12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one

12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one (PubChem CID 162406258) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one.

Molecular Properties

Compound Name12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one
PubChem CID162406258
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one
SMILESCOc1ccc2c(c1)C1C(CO)C1c1cc(OC)ccc1C1C(=O)C21
InChIInChI=1S/C21H20O4/c1-24-10-3-5-12-14(7-10)17-16(9-22)18(17)15-8-11(25-2)4-6-13(15)20-19(12)21(20)23/h3-8,16-20,22H,9H2,1-2H3
InChIKeyGPBQUZUJCMPHDQ-UHFFFAOYSA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one with MolForge

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Related Compounds

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methyl 2-(7-methoxy-9-methyl-9H-fluoren-1-yl)acetate
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Frequently Asked Questions

What is the IUPAC name of 12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one?
The IUPAC name of 12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one (CID 162406258) is 12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one.
What is the SMILES notation for 12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one?
The canonical SMILES for 12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one is COc1ccc2c(c1)C1C(CO)C1c1cc(OC)ccc1C1C(=O)C21.
What is the InChIKey of 12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one?
The InChIKey is GPBQUZUJCMPHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-24-10-3-5-12-14(7-10)17-16(9-22)18(17)15-8-11(25-2)4-6-13(15)20-19(12)21(20)23/h3-8,16-20,22H,9H2,1-2H3.
What are the key properties of 12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one?
12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one has a molecular weight of 336.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(hydroxymethyl)-8,16-dimethoxypentacyclo[12.4.0.02,4.05,10.011,13]octadeca-1(14),5(10),6,8,15,17-hexaen-3-one is sourced from PubChem (CID 162406258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).