(2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol

C14H26O — CID 59043396

IUPAC(2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
SMILESC[C@H](CO)[C@H]1CCC2[C@@H](C)CCC[C@@]21C
InChIInChI=1S/C14H26O/c1-10-5-4-8-14(3)12(10)6-7-13(14)11(2)9-15/h10-13,15H,4-9H2,1-3H3/t10-,11+,12?,13+,14-/m0/s1
InChIKeyCLAMJYABXPJXMR-KUPGAJMDSA-N
MW210.36 g/mol
LogP3.47
Rot. Bonds2

About (2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol

(2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol (PubChem CID 59043396) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is (2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
PubChem CID59043396
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name(2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
SMILESC[C@H](CO)[C@H]1CCC2[C@@H](C)CCC[C@@]21C
InChIInChI=1S/C14H26O/c1-10-5-4-8-14(3)12(10)6-7-13(14)11(2)9-15/h10-13,15H,4-9H2,1-3H3/t10-,11+,12?,13+,14-/m0/s1
InChIKeyCLAMJYABXPJXMR-KUPGAJMDSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol (CID 59043396) is (2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol is C[C@H](CO)[C@H]1CCC2[C@@H](C)CCC[C@@]21C.
What is the InChIKey of (2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol?
The InChIKey is CLAMJYABXPJXMR-KUPGAJMDSA-N. The full InChI is InChI=1S/C14H26O/c1-10-5-4-8-14(3)12(10)6-7-13(14)11(2)9-15/h10-13,15H,4-9H2,1-3H3/t10-,11+,12?,13+,14-/m0/s1.
What are the key properties of (2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol?
(2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol has a molecular weight of 210.36 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol is sourced from PubChem (CID 59043396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).