(2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

C13H22O2 — CID 62706453

IUPAC(2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)[C@H]1[C@H]2CC(=O)CC[C@]2(C)C[C@@H]1O
InChIInChI=1S/C13H22O2/c1-8(2)12-10-6-9(14)4-5-13(10,3)7-11(12)15/h8,10-12,15H,4-7H2,1-3H3/t10-,11+,12+,13-/m1/s1
InChIKeyZJTHUEKFROFQJT-MROQNXINSA-N
MW210.32 g/mol
LogP2.40
Rot. Bonds1

About (2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

(2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 62706453) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID62706453
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)[C@H]1[C@H]2CC(=O)CC[C@]2(C)C[C@@H]1O
InChIInChI=1S/C13H22O2/c1-8(2)12-10-6-9(14)4-5-13(10,3)7-11(12)15/h8,10-12,15H,4-7H2,1-3H3/t10-,11+,12+,13-/m1/s1
InChIKeyZJTHUEKFROFQJT-MROQNXINSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of (2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 62706453) is (2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.
What is the SMILES notation for (2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for (2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is CC(C)[C@H]1[C@H]2CC(=O)CC[C@]2(C)C[C@@H]1O.
What is the InChIKey of (2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is ZJTHUEKFROFQJT-MROQNXINSA-N. The full InChI is InChI=1S/C13H22O2/c1-8(2)12-10-6-9(14)4-5-13(10,3)7-11(12)15/h8,10-12,15H,4-7H2,1-3H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of (2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
(2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 210.32 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 62706453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).