(1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C17H30O3 — CID 22880341

IUPAC(1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC=C(COCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C17H30O3/c1-12(10-20-11-16(2,3)19)13-7-8-14-15(18)6-5-9-17(13,14)4/h13-15,18-19H,1,5-11H2,2-4H3/t13-,14+,15+,17-/m1/s1
InChIKeyYOCKBNITOSBNBZ-WBTNSWJXSA-N
MW282.42 g/mol
LogP2.91
Rot. Bonds5

About (1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 22880341) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID22880341
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC=C(COCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C17H30O3/c1-12(10-20-11-16(2,3)19)13-7-8-14-15(18)6-5-9-17(13,14)4/h13-15,18-19H,1,5-11H2,2-4H3/t13-,14+,15+,17-/m1/s1
InChIKeyYOCKBNITOSBNBZ-WBTNSWJXSA-N
XLogP2.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol with MolForge

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Related Compounds

1-[3-(2-ethyl-2-hydroxybutoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 21462526
(1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 88974857
(1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 91324706
7a-methyl-1-(2-methylbutan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69133827
(3aR)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 154525596
(1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
CID 21309361
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[3-(4-hydroxy-4-methylpentoxy)prop-1-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57193578
(3R)-5-[3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-hydroxy-4-methylpentyl)cyclopropen-1-yl]-2-methylpentane-2,3-diol
CID 163564525
(1R,3aR,4S,7aR)-1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 139917251
(3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol
CID 143026027
[6-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-6-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 59142148
(1S,4S,7aS)-1-[(1S)-1-(hydroxymethoxy)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69497747

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 22880341) is (1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C=C(COCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is YOCKBNITOSBNBZ-WBTNSWJXSA-N. The full InChI is InChI=1S/C17H30O3/c1-12(10-20-11-16(2,3)19)13-7-8-14-15(18)6-5-9-17(13,14)4/h13-15,18-19H,1,5-11H2,2-4H3/t13-,14+,15+,17-/m1/s1.
What are the key properties of (1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 282.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 22880341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).