(3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one

C13H20O4 — CID 155987628

IUPAC(3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(C)(C)[C@@H](O)[C@H]2O
InChIInChI=1S/C13H20O4/c1-12(2)5-7(14)9-8(6-12)17-13(3,4)11(16)10(9)15/h10-11,15-16H,5-6H2,1-4H3/t10-,11-/m0/s1
InChIKeyGMRKXAXIQRSDBL-QWRGUYRKSA-N
MW240.30 g/mol
LogP1.16
Rot. Bonds

About (3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one

(3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one (PubChem CID 155987628) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one.

Molecular Properties

Compound Name(3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one
PubChem CID155987628
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(C)(C)[C@@H](O)[C@H]2O
InChIInChI=1S/C13H20O4/c1-12(2)5-7(14)9-8(6-12)17-13(3,4)11(16)10(9)15/h10-11,15-16H,5-6H2,1-4H3/t10-,11-/m0/s1
InChIKeyGMRKXAXIQRSDBL-QWRGUYRKSA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one?
The IUPAC name of (3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one (CID 155987628) is (3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one.
What is the SMILES notation for (3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one?
The canonical SMILES for (3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one is CC1(C)CC(=O)C2=C(C1)OC(C)(C)[C@@H](O)[C@H]2O.
What is the InChIKey of (3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one?
The InChIKey is GMRKXAXIQRSDBL-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20O4/c1-12(2)5-7(14)9-8(6-12)17-13(3,4)11(16)10(9)15/h10-11,15-16H,5-6H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of (3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one?
(3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one has a molecular weight of 240.30 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one is sourced from PubChem (CID 155987628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).