(1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one

C13H22O2 — CID 10536444

IUPAC(1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one
SMILESC[C@H]1C(=O)C[C@@]2(C)[C@@H](C)[C@@H](O)CC[C@@]12C
InChIInChI=1S/C13H22O2/c1-8-10(14)5-6-12(3)9(2)11(15)7-13(8,12)4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-,12-,13-/m0/s1
InChIKeyPVKMUSAQOWHRCS-SXTJYALSSA-N
MW210.32 g/mol
LogP2.40
Rot. Bonds

About (1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one

(1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one (PubChem CID 10536444) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one.

Molecular Properties

Compound Name(1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one
PubChem CID10536444
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one
SMILESC[C@H]1C(=O)C[C@@]2(C)[C@@H](C)[C@@H](O)CC[C@@]12C
InChIInChI=1S/C13H22O2/c1-8-10(14)5-6-12(3)9(2)11(15)7-13(8,12)4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-,12-,13-/m0/s1
InChIKeyPVKMUSAQOWHRCS-SXTJYALSSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
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 (1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one?
The IUPAC name of (1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one (CID 10536444) is (1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one.
What is the SMILES notation for (1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one?
The canonical SMILES for (1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one is C[C@H]1C(=O)C[C@@]2(C)[C@@H](C)[C@@H](O)CC[C@@]12C.
What is the InChIKey of (1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one?
The InChIKey is PVKMUSAQOWHRCS-SXTJYALSSA-N. The full InChI is InChI=1S/C13H22O2/c1-8-10(14)5-6-12(3)9(2)11(15)7-13(8,12)4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-,12-,13-/m0/s1.
What are the key properties of (1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one?
(1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one is sourced from PubChem (CID 10536444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).