1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol

C14H26O — CID 15041494

IUPAC1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)CC1C[C@H]2CCC[C@@H]2C1
InChIInChI=1S/C14H26O/c1-14(2,3)13(15)9-10-7-11-5-4-6-12(11)8-10/h10-13,15H,4-9H2,1-3H3/t11-,12-,13?/m1/s1
InChIKeyMXMUBSWMFCMXBI-ZNRZSNADSA-N
MW210.36 g/mol
LogP3.61
Rot. Bonds2

About 1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol

1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol (PubChem CID 15041494) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol
PubChem CID15041494
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)CC1C[C@H]2CCC[C@@H]2C1
InChIInChI=1S/C14H26O/c1-14(2,3)13(15)9-10-7-11-5-4-6-12(11)8-10/h10-13,15H,4-9H2,1-3H3/t11-,12-,13?/m1/s1
InChIKeyMXMUBSWMFCMXBI-ZNRZSNADSA-N
XLogP3.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol (CID 15041494) is 1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)CC1C[C@H]2CCC[C@@H]2C1.
What is the InChIKey of 1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol?
The InChIKey is MXMUBSWMFCMXBI-ZNRZSNADSA-N. The full InChI is InChI=1S/C14H26O/c1-14(2,3)13(15)9-10-7-11-5-4-6-12(11)8-10/h10-13,15H,4-9H2,1-3H3/t11-,12-,13?/m1/s1.
What are the key properties of 1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol?
1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 210.36 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 15041494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).