(2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one

C18H22O3 — CID 58680138

IUPAC(2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one
SMILESCCCC[C@]12Cc3cc(O)ccc3C1=C(C)C(=O)[C@@H](O)C2
InChIInChI=1S/C18H22O3/c1-3-4-7-18-9-12-8-13(19)5-6-14(12)16(18)11(2)17(21)15(20)10-18/h5-6,8,15,19-20H,3-4,7,9-10H2,1-2H3/t15-,18+/m0/s1
InChIKeyGORIMCFLCWMANP-MAUKXSAKSA-N
MW286.37 g/mol
LogP3.23
Rot. Bonds3

About (2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one

(2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one (PubChem CID 58680138) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one.

Molecular Properties

Compound Name(2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one
PubChem CID58680138
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one
SMILESCCCC[C@]12Cc3cc(O)ccc3C1=C(C)C(=O)[C@@H](O)C2
InChIInChI=1S/C18H22O3/c1-3-4-7-18-9-12-8-13(19)5-6-14(12)16(18)11(2)17(21)15(20)10-18/h5-6,8,15,19-20H,3-4,7,9-10H2,1-2H3/t15-,18+/m0/s1
InChIKeyGORIMCFLCWMANP-MAUKXSAKSA-N
XLogP3.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one?
The IUPAC name of (2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one (CID 58680138) is (2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one.
What is the SMILES notation for (2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one?
The canonical SMILES for (2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one is CCCC[C@]12Cc3cc(O)ccc3C1=C(C)C(=O)[C@@H](O)C2.
What is the InChIKey of (2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one?
The InChIKey is GORIMCFLCWMANP-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-4-7-18-9-12-8-13(19)5-6-14(12)16(18)11(2)17(21)15(20)10-18/h5-6,8,15,19-20H,3-4,7,9-10H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of (2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one?
(2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one has a molecular weight of 286.37 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one is sourced from PubChem (CID 58680138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).