(3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol

C12H22O — CID 143550234

IUPAC(3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
SMILESCC1C[C@@H]2CC(O)(C(C)C)C[C@@H]2C1
InChIInChI=1S/C12H22O/c1-8(2)12(13)6-10-4-9(3)5-11(10)7-12/h8-11,13H,4-7H2,1-3H3/t9?,10-,11+,12?
InChIKeyGMOACZRHADRATB-WSVSKBAQSA-N
MW182.31 g/mol
LogP2.83
Rot. Bonds1

About (3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol

(3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol (PubChem CID 143550234) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name(3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
PubChem CID143550234
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
SMILESCC1C[C@@H]2CC(O)(C(C)C)C[C@@H]2C1
InChIInChI=1S/C12H22O/c1-8(2)12(13)6-10-4-9(3)5-11(10)7-12/h8-11,13H,4-7H2,1-3H3/t9?,10-,11+,12?
InChIKeyGMOACZRHADRATB-WSVSKBAQSA-N
XLogP2.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
The IUPAC name of (3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol (CID 143550234) is (3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol.
What is the SMILES notation for (3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
The canonical SMILES for (3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol is CC1C[C@@H]2CC(O)(C(C)C)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
The InChIKey is GMOACZRHADRATB-WSVSKBAQSA-N. The full InChI is InChI=1S/C12H22O/c1-8(2)12(13)6-10-4-9(3)5-11(10)7-12/h8-11,13H,4-7H2,1-3H3/t9?,10-,11+,12?.
What are the key properties of (3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
(3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol has a molecular weight of 182.31 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol is sourced from PubChem (CID 143550234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).