(3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one

C17H16O3S — CID 102132240

IUPAC(3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one
SMILESC[C@@]12C(=O)C(O)=C[C@@H]1[C@@H]1CSc3ccccc3C1=C[C@@H]2O
InChIInChI=1S/C17H16O3S/c1-17-12(7-13(18)16(17)20)11-8-21-14-5-3-2-4-9(14)10(11)6-15(17)19/h2-7,11-12,15,18-19H,8H2,1H3/t11-,12-,15+,17-/m1/s1
InChIKeyKWARGAVFYQAVGP-BKBUGSPTSA-N
MW300.38 g/mol
LogP2.81
Rot. Bonds

About (3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one

(3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one (PubChem CID 102132240) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one.

Molecular Properties

Compound Name(3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one
PubChem CID102132240
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name(3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one
SMILESC[C@@]12C(=O)C(O)=C[C@@H]1[C@@H]1CSc3ccccc3C1=C[C@@H]2O
InChIInChI=1S/C17H16O3S/c1-17-12(7-13(18)16(17)20)11-8-21-14-5-3-2-4-9(14)10(11)6-15(17)19/h2-7,11-12,15,18-19H,8H2,1H3/t11-,12-,15+,17-/m1/s1
InChIKeyKWARGAVFYQAVGP-BKBUGSPTSA-N
XLogP2.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one?
The IUPAC name of (3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one (CID 102132240) is (3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one.
What is the SMILES notation for (3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one?
The canonical SMILES for (3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one is C[C@@]12C(=O)C(O)=C[C@@H]1[C@@H]1CSc3ccccc3C1=C[C@@H]2O.
What is the InChIKey of (3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one?
The InChIKey is KWARGAVFYQAVGP-BKBUGSPTSA-N. The full InChI is InChI=1S/C17H16O3S/c1-17-12(7-13(18)16(17)20)11-8-21-14-5-3-2-4-9(14)10(11)6-15(17)19/h2-7,11-12,15,18-19H,8H2,1H3/t11-,12-,15+,17-/m1/s1.
What are the key properties of (3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one?
(3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one has a molecular weight of 300.38 g/mol, XLogP of 2.81, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,11S,11aR)-2,11-dihydroxy-11a-methyl-3a,3b,4,11-tetrahydroindeno[4,5-c]thiochromen-1-one is sourced from PubChem (CID 102132240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).