(3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one

C12H20O2 — CID 102312002

IUPAC(3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one
SMILESCC(C)[C@H]1CC(=O)[C@@H]2[C@H](O)CC[C@]12C
InChIInChI=1S/C12H20O2/c1-7(2)8-6-10(14)11-9(13)4-5-12(8,11)3/h7-9,11,13H,4-6H2,1-3H3/t8-,9-,11+,12-/m1/s1
InChIKeyXKGGUXRERMBXIP-PKZYVASSSA-N
MW196.29 g/mol
LogP2.01
Rot. Bonds1

About (3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one

(3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 102312002) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one
PubChem CID102312002
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one
SMILESCC(C)[C@H]1CC(=O)[C@@H]2[C@H](O)CC[C@]12C
InChIInChI=1S/C12H20O2/c1-7(2)8-6-10(14)11-9(13)4-5-12(8,11)3/h7-9,11,13H,4-6H2,1-3H3/t8-,9-,11+,12-/m1/s1
InChIKeyXKGGUXRERMBXIP-PKZYVASSSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one (CID 102312002) is (3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one is CC(C)[C@H]1CC(=O)[C@@H]2[C@H](O)CC[C@]12C.
What is the InChIKey of (3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is XKGGUXRERMBXIP-PKZYVASSSA-N. The full InChI is InChI=1S/C12H20O2/c1-7(2)8-6-10(14)11-9(13)4-5-12(8,11)3/h7-9,11,13H,4-6H2,1-3H3/t8-,9-,11+,12-/m1/s1.
What are the key properties of (3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one?
(3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 102312002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).