(5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one

C19H18O3 — CID 161472477

IUPAC(5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one
SMILESC[C@H]1Oc2cc(O)ccc2C2=C1C1=CCCC(=O)[C@@]1(C)C=C2
InChIInChI=1S/C19H18O3/c1-11-18-14(13-7-6-12(20)10-16(13)22-11)8-9-19(2)15(18)4-3-5-17(19)21/h4,6-11,20H,3,5H2,1-2H3/t11-,19+/m1/s1
InChIKeyWDGRVQLGNSGQBM-WYRIXSBYSA-N
MW294.35 g/mol
LogP3.79
Rot. Bonds

About (5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one

(5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one (PubChem CID 161472477) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is (5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one.

Molecular Properties

Compound Name(5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one
PubChem CID161472477
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name(5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one
SMILESC[C@H]1Oc2cc(O)ccc2C2=C1C1=CCCC(=O)[C@@]1(C)C=C2
InChIInChI=1S/C19H18O3/c1-11-18-14(13-7-6-12(20)10-16(13)22-11)8-9-19(2)15(18)4-3-5-17(19)21/h4,6-11,20H,3,5H2,1-2H3/t11-,19+/m1/s1
InChIKeyWDGRVQLGNSGQBM-WYRIXSBYSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one?
The IUPAC name of (5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one (CID 161472477) is (5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one.
What is the SMILES notation for (5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one?
The canonical SMILES for (5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one is C[C@H]1Oc2cc(O)ccc2C2=C1C1=CCCC(=O)[C@@]1(C)C=C2.
What is the InChIKey of (5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one?
The InChIKey is WDGRVQLGNSGQBM-WYRIXSBYSA-N. The full InChI is InChI=1S/C19H18O3/c1-11-18-14(13-7-6-12(20)10-16(13)22-11)8-9-19(2)15(18)4-3-5-17(19)21/h4,6-11,20H,3,5H2,1-2H3/t11-,19+/m1/s1.
What are the key properties of (5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one?
(5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one has a molecular weight of 294.35 g/mol, XLogP of 3.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12aS)-8-hydroxy-5,12a-dimethyl-3,5-dihydro-2H-naphtho[1,2-c]chromen-1-one is sourced from PubChem (CID 161472477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).