(2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol

C13H22O — CID 11850746

IUPAC(2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol
SMILESC[C@H](CO)[C@H]1CCC2=CCCC[C@@]21C
InChIInChI=1S/C13H22O/c1-10(9-14)12-7-6-11-5-3-4-8-13(11,12)2/h5,10,12,14H,3-4,6-9H2,1-2H3/t10-,12-,13+/m1/s1
InChIKeySABUNIUYFWXYLT-RTXFEEFZSA-N
MW194.32 g/mol
LogP3.14
Rot. Bonds2

About (2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol

(2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol (PubChem CID 11850746) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol
PubChem CID11850746
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol
SMILESC[C@H](CO)[C@H]1CCC2=CCCC[C@@]21C
InChIInChI=1S/C13H22O/c1-10(9-14)12-7-6-11-5-3-4-8-13(11,12)2/h5,10,12,14H,3-4,6-9H2,1-2H3/t10-,12-,13+/m1/s1
InChIKeySABUNIUYFWXYLT-RTXFEEFZSA-N
XLogP3.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol with MolForge

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Related Compounds

8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 11194541
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CID 67024797
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124911550
(8R,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 25112725
(8S,9S,10R,13S,14R)-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 141221987
(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
(8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one
CID 141161315
2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole
CID 154398110
(10R,13S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 117066105
(10R,13S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59962660
(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-1-ol
CID 67584845
(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
CID 90866358

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol (CID 11850746) is (2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol is C[C@H](CO)[C@H]1CCC2=CCCC[C@@]21C.
What is the InChIKey of (2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol?
The InChIKey is SABUNIUYFWXYLT-RTXFEEFZSA-N. The full InChI is InChI=1S/C13H22O/c1-10(9-14)12-7-6-11-5-3-4-8-13(11,12)2/h5,10,12,14H,3-4,6-9H2,1-2H3/t10-,12-,13+/m1/s1.
What are the key properties of (2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol?
(2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol has a molecular weight of 194.32 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol is sourced from PubChem (CID 11850746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).