1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C13H22O2 — CID 18736936

IUPAC1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCC(CO)C1=CCC2C(O)CCCC12C
InChIInChI=1S/C13H22O2/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h5,9,11-12,14-15H,3-4,6-8H2,1-2H3
InChIKeyYXTDEPSWQLJFBO-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.11
Rot. Bonds2

About 1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 18736936) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID18736936
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCC(CO)C1=CCC2C(O)CCCC12C
InChIInChI=1S/C13H22O2/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h5,9,11-12,14-15H,3-4,6-8H2,1-2H3
InChIKeyYXTDEPSWQLJFBO-UHFFFAOYSA-N
XLogP2.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 89258183
(3aR,4S,7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910671
[(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 143727779
(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
(3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
CID 118545539
(2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 88923566
1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 143287001
(8S,9S,10R,13S,14S)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70476265
(7aS)-1-[(E,2S)-6,6-dimethylhept-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(4S,7aS)-1-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 162100883

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of 1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 18736936) is 1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for 1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for 1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is CC(CO)C1=CCC2C(O)CCCC12C.
What is the InChIKey of 1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is YXTDEPSWQLJFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h5,9,11-12,14-15H,3-4,6-8H2,1-2H3.
What are the key properties of 1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 210.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 18736936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).