(3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one

C14H16O4 — CID 129312632

IUPAC(3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one
SMILESC[C@@H]1OCC2(O)CC3=CC(=O)C(O)=CC3=C2[C@@H]1C
InChIInChI=1S/C14H16O4/c1-7-8(2)18-6-14(17)5-9-3-11(15)12(16)4-10(9)13(7)14/h3-4,7-8,16-17H,5-6H2,1-2H3/t7-,8+,14?/m1/s1
InChIKeyQRJWEKVRGMSWJT-IXSMJQLNSA-N
MW248.28 g/mol
LogP1.42
Rot. Bonds

About (3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one

(3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one (PubChem CID 129312632) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one.

Molecular Properties

Compound Name(3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one
PubChem CID129312632
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one
SMILESC[C@@H]1OCC2(O)CC3=CC(=O)C(O)=CC3=C2[C@@H]1C
InChIInChI=1S/C14H16O4/c1-7-8(2)18-6-14(17)5-9-3-11(15)12(16)4-10(9)13(7)14/h3-4,7-8,16-17H,5-6H2,1-2H3/t7-,8+,14?/m1/s1
InChIKeyQRJWEKVRGMSWJT-IXSMJQLNSA-N
XLogP1.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one?
The IUPAC name of (3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one (CID 129312632) is (3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one.
What is the SMILES notation for (3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one?
The canonical SMILES for (3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one is C[C@@H]1OCC2(O)CC3=CC(=O)C(O)=CC3=C2[C@@H]1C.
What is the InChIKey of (3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one?
The InChIKey is QRJWEKVRGMSWJT-IXSMJQLNSA-N. The full InChI is InChI=1S/C14H16O4/c1-7-8(2)18-6-14(17)5-9-3-11(15)12(16)4-10(9)13(7)14/h3-4,7-8,16-17H,5-6H2,1-2H3/t7-,8+,14?/m1/s1.
What are the key properties of (3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one?
(3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one has a molecular weight of 248.28 g/mol, XLogP of 1.42, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one is sourced from PubChem (CID 129312632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).