5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

C16H22O4 — CID 90378983

IUPAC5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
SMILESCCC(C)(O)C1CCc2c(O)c(O)c(=O)cc(C)c2C1
InChIInChI=1S/C16H22O4/c1-4-16(3,20)10-5-6-11-12(8-10)9(2)7-13(17)15(19)14(11)18/h7,10,20H,4-6,8H2,1-3H3,(H2,17,18,19)
InChIKeyBASHLFVHVRDMAN-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.03
Rot. Bonds2

About 5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one (PubChem CID 90378983) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
PubChem CID90378983
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
SMILESCCC(C)(O)C1CCc2c(O)c(O)c(=O)cc(C)c2C1
InChIInChI=1S/C16H22O4/c1-4-16(3,20)10-5-6-11-12(8-10)9(2)7-13(17)15(19)14(11)18/h7,10,20H,4-6,8H2,1-3H3,(H2,17,18,19)
InChIKeyBASHLFVHVRDMAN-UHFFFAOYSA-N
XLogP2.03
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The IUPAC name of 5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one (CID 90378983) is 5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one.
What is the SMILES notation for 5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The canonical SMILES for 5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one is CCC(C)(O)C1CCc2c(O)c(O)c(=O)cc(C)c2C1.
What is the InChIKey of 5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The InChIKey is BASHLFVHVRDMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-16(3,20)10-5-6-11-12(8-10)9(2)7-13(17)15(19)14(11)18/h7,10,20H,4-6,8H2,1-3H3,(H2,17,18,19).
What are the key properties of 5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one has a molecular weight of 278.35 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 90378983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).