6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one

C15H22O3 — CID 45359408

IUPAC6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one
SMILESCC1=C2C=C(CO)C(CO)CCC2(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-10-13-7-12(9-17)11(8-16)3-5-15(13,2)6-4-14(10)18/h7,11,16-17H,3-6,8-9H2,1-2H3
InChIKeyDPBOXKYWJVXMAW-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.99
Rot. Bonds2

About 6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one

6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one (PubChem CID 45359408) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one.

Molecular Properties

Compound Name6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one
PubChem CID45359408
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one
SMILESCC1=C2C=C(CO)C(CO)CCC2(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-10-13-7-12(9-17)11(8-16)3-5-15(13,2)6-4-14(10)18/h7,11,16-17H,3-6,8-9H2,1-2H3
InChIKeyDPBOXKYWJVXMAW-UHFFFAOYSA-N
XLogP1.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one?
The IUPAC name of 6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one (CID 45359408) is 6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one.
What is the SMILES notation for 6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one?
The canonical SMILES for 6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one is CC1=C2C=C(CO)C(CO)CCC2(C)CCC1=O.
What is the InChIKey of 6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one?
The InChIKey is DPBOXKYWJVXMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-13-7-12(9-17)11(8-16)3-5-15(13,2)6-4-14(10)18/h7,11,16-17H,3-6,8-9H2,1-2H3.
What are the key properties of 6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one?
6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one has a molecular weight of 250.34 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one is sourced from PubChem (CID 45359408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).