(3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione

C18H12O5 — CID 71458783

IUPAC(3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione
SMILESC[C@]1(O)C=Cc2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C1=O
InChIInChI=1S/C18H12O5/c1-18(23)6-5-8-10(17(18)22)7-12(20)15-13-9(16(21)14(8)15)3-2-4-11(13)19/h2-7,19-20,23H,1H3/t18-/m0/s1
InChIKeyCKTLJJYDUPSLCZ-SFHVURJKSA-N
MW308.29 g/mol
LogP2.27
Rot. Bonds

About (3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione

(3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione (PubChem CID 71458783) has the molecular formula C18H12O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is (3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione.

Molecular Properties

Compound Name(3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione
PubChem CID71458783
Molecular FormulaC18H12O5
Molecular Weight308.29 g/mol
Exact Mass308.07
IUPAC Name(3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione
SMILESC[C@]1(O)C=Cc2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C1=O
InChIInChI=1S/C18H12O5/c1-18(23)6-5-8-10(17(18)22)7-12(20)15-13-9(16(21)14(8)15)3-2-4-11(13)19/h2-7,19-20,23H,1H3/t18-/m0/s1
InChIKeyCKTLJJYDUPSLCZ-SFHVURJKSA-N
XLogP2.27
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione?
The IUPAC name of (3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione (CID 71458783) is (3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione.
What is the SMILES notation for (3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione?
The canonical SMILES for (3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione is C[C@]1(O)C=Cc2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C1=O.
What is the InChIKey of (3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione?
The InChIKey is CKTLJJYDUPSLCZ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H12O5/c1-18(23)6-5-8-10(17(18)22)7-12(20)15-13-9(16(21)14(8)15)3-2-4-11(13)19/h2-7,19-20,23H,1H3/t18-/m0/s1.
What are the key properties of (3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione?
(3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione has a molecular weight of 308.29 g/mol, XLogP of 2.27, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,6,7-trihydroxy-3-methylbenzo[a]fluorene-4,11-dione is sourced from PubChem (CID 71458783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).