(2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one

C12H18O3 — CID 101119541

IUPAC(2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one
SMILESCO[C@@]1(C)C(=O)C2=C(CCCC2)[C@]1(C)O
InChIInChI=1S/C12H18O3/c1-11(14)9-7-5-4-6-8(9)10(13)12(11,2)15-3/h14H,4-7H2,1-3H3/t11-,12-/m0/s1
InChIKeyQPNUFIGDQFDSMF-RYUDHWBXSA-N
MW210.27 g/mol
LogP1.60
Rot. Bonds1

About (2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one

(2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one (PubChem CID 101119541) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one
PubChem CID101119541
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one
SMILESCO[C@@]1(C)C(=O)C2=C(CCCC2)[C@]1(C)O
InChIInChI=1S/C12H18O3/c1-11(14)9-7-5-4-6-8(9)10(13)12(11,2)15-3/h14H,4-7H2,1-3H3/t11-,12-/m0/s1
InChIKeyQPNUFIGDQFDSMF-RYUDHWBXSA-N
XLogP1.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one?
The IUPAC name of (2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one (CID 101119541) is (2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one?
The canonical SMILES for (2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one is CO[C@@]1(C)C(=O)C2=C(CCCC2)[C@]1(C)O.
What is the InChIKey of (2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one?
The InChIKey is QPNUFIGDQFDSMF-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H18O3/c1-11(14)9-7-5-4-6-8(9)10(13)12(11,2)15-3/h14H,4-7H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one?
(2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one has a molecular weight of 210.27 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-methoxy-2,3-dimethyl-4,5,6,7-tetrahydroinden-1-one is sourced from PubChem (CID 101119541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).