(4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one

C15H18O4 — CID 10332913

IUPAC(4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one
SMILESCC1(C)C[C@H](O)[C@H]2C(=O)c3ccccc3[C@@H](O)[C@@H]2O1
InChIInChI=1S/C15H18O4/c1-15(2)7-10(16)11-12(17)8-5-3-4-6-9(8)13(18)14(11)19-15/h3-6,10-11,13-14,16,18H,7H2,1-2H3/t10-,11-,13+,14+/m0/s1
InChIKeyQSWYLDYQGGURJS-CDGCEXEKSA-N
MW262.30 g/mol
LogP1.46
Rot. Bonds

About (4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one

(4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one (PubChem CID 10332913) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one.

Molecular Properties

Compound Name(4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one
PubChem CID10332913
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one
SMILESCC1(C)C[C@H](O)[C@H]2C(=O)c3ccccc3[C@@H](O)[C@@H]2O1
InChIInChI=1S/C15H18O4/c1-15(2)7-10(16)11-12(17)8-5-3-4-6-9(8)13(18)14(11)19-15/h3-6,10-11,13-14,16,18H,7H2,1-2H3/t10-,11-,13+,14+/m0/s1
InChIKeyQSWYLDYQGGURJS-CDGCEXEKSA-N
XLogP1.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one?
The IUPAC name of (4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one (CID 10332913) is (4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one.
What is the SMILES notation for (4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one?
The canonical SMILES for (4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one is CC1(C)C[C@H](O)[C@H]2C(=O)c3ccccc3[C@@H](O)[C@@H]2O1.
What is the InChIKey of (4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one?
The InChIKey is QSWYLDYQGGURJS-CDGCEXEKSA-N. The full InChI is InChI=1S/C15H18O4/c1-15(2)7-10(16)11-12(17)8-5-3-4-6-9(8)13(18)14(11)19-15/h3-6,10-11,13-14,16,18H,7H2,1-2H3/t10-,11-,13+,14+/m0/s1.
What are the key properties of (4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one?
(4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one has a molecular weight of 262.30 g/mol, XLogP of 1.46, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one is sourced from PubChem (CID 10332913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).