(3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol

C15H26O — CID 118545539

IUPAC(3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
SMILESC[C@@H]1CCC[C@]2(C)C([C@@H](C)CCO)=CC[C@@H]12
InChIInChI=1S/C15H26O/c1-11-5-4-9-15(3)13(11)6-7-14(15)12(2)8-10-16/h7,11-13,16H,4-6,8-10H2,1-3H3/t11-,12+,13+,15+/m1/s1
InChIKeyDMTBYXKCLBEONB-OSFYFWSMSA-N
MW222.37 g/mol
LogP3.78
Rot. Bonds3

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

(3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol (PubChem CID 118545539) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
PubChem CID118545539
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
SMILESC[C@@H]1CCC[C@]2(C)C([C@@H](C)CCO)=CC[C@@H]12
InChIInChI=1S/C15H26O/c1-11-5-4-9-15(3)13(11)6-7-14(15)12(2)8-10-16/h7,11-13,16H,4-6,8-10H2,1-3H3/t11-,12+,13+,15+/m1/s1
InChIKeyDMTBYXKCLBEONB-OSFYFWSMSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene
CID 59087057
1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 18736936
6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
CID 54513298
(3aR,4S,7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910671
(3S)-3-[(4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 89258183
[(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 143727779
(8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 73057392
(3aR,4S,7aS)-1-[(2S)-1-(2,2-dimethylpropoxy)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 70880079
(3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 100993420
(3aR,4S,7aS)-1-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910670
(3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 57052584
6-[(3aS,4R,7aR)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-1-ol
CID 57137700

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol?
The IUPAC name of (3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol (CID 118545539) is (3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol.
What is the SMILES notation for (3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol?
The canonical SMILES for (3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol is C[C@@H]1CCC[C@]2(C)C([C@@H](C)CCO)=CC[C@@H]12.
What is the InChIKey of (3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol?
The InChIKey is DMTBYXKCLBEONB-OSFYFWSMSA-N. The full InChI is InChI=1S/C15H26O/c1-11-5-4-9-15(3)13(11)6-7-14(15)12(2)8-10-16/h7,11-13,16H,4-6,8-10H2,1-3H3/t11-,12+,13+,15+/m1/s1.
What are the key properties of (3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol?
(3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol has a molecular weight of 222.37 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol is sourced from PubChem (CID 118545539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).