10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one

C16H20O4 — CID 163143858

IUPAC10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one
SMILESCC12C=CC3=CC(CO)CC(O)C3C1(C)C(=O)C=CO2
InChIInChI=1S/C16H20O4/c1-15-5-3-11-7-10(9-17)8-12(18)14(11)16(15,2)13(19)4-6-20-15/h3-7,10,12,14,17-18H,8-9H2,1-2H3
InChIKeyKUIUVKRUEXQWDJ-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.35
Rot. Bonds1

About 10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one

10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one (PubChem CID 163143858) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one.

Molecular Properties

Compound Name10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one
PubChem CID163143858
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one
SMILESCC12C=CC3=CC(CO)CC(O)C3C1(C)C(=O)C=CO2
InChIInChI=1S/C16H20O4/c1-15-5-3-11-7-10(9-17)8-12(18)14(11)16(15,2)13(19)4-6-20-15/h3-7,10,12,14,17-18H,8-9H2,1-2H3
InChIKeyKUIUVKRUEXQWDJ-UHFFFAOYSA-N
XLogP1.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one?
The IUPAC name of 10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one (CID 163143858) is 10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one.
What is the SMILES notation for 10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one?
The canonical SMILES for 10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one is CC12C=CC3=CC(CO)CC(O)C3C1(C)C(=O)C=CO2.
What is the InChIKey of 10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one?
The InChIKey is KUIUVKRUEXQWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-15-5-3-11-7-10(9-17)8-12(18)14(11)16(15,2)13(19)4-6-20-15/h3-7,10,12,14,17-18H,8-9H2,1-2H3.
What are the key properties of 10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one?
10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one has a molecular weight of 276.33 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one is sourced from PubChem (CID 163143858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).