6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one

C18H20O3 — CID 163048944

IUPAC6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one
SMILESCc1cc2c(O)cc3c(c2cc(=O)c1O)CCCC3(C)C
InChIInChI=1S/C18H20O3/c1-10-7-13-12(8-16(20)17(10)21)11-5-4-6-18(2,3)14(11)9-15(13)19/h7-9,19H,4-6H2,1-3H3,(H,20,21)
InChIKeyCIAYUCBRAFIKOE-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.53
Rot. Bonds

About 6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one

6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one (PubChem CID 163048944) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one.

Molecular Properties

Compound Name6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one
PubChem CID163048944
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one
SMILESCc1cc2c(O)cc3c(c2cc(=O)c1O)CCCC3(C)C
InChIInChI=1S/C18H20O3/c1-10-7-13-12(8-16(20)17(10)21)11-5-4-6-18(2,3)14(11)9-15(13)19/h7-9,19H,4-6H2,1-3H3,(H,20,21)
InChIKeyCIAYUCBRAFIKOE-UHFFFAOYSA-N
XLogP3.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one?
The IUPAC name of 6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one (CID 163048944) is 6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one.
What is the SMILES notation for 6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one?
The canonical SMILES for 6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one is Cc1cc2c(O)cc3c(c2cc(=O)c1O)CCCC3(C)C.
What is the InChIKey of 6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one?
The InChIKey is CIAYUCBRAFIKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-10-7-13-12(8-16(20)17(10)21)11-5-4-6-18(2,3)14(11)9-15(13)19/h7-9,19H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one?
6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one has a molecular weight of 284.36 g/mol, XLogP of 3.53, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one is sourced from PubChem (CID 163048944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).