(1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol

C13H22O2 — CID 640664

IUPAC(1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
SMILESC[C@H]1CC[C@@H]2CC=C[C@@H](CCO)[C@H]2[C@H]1O
InChIInChI=1S/C13H22O2/c1-9-5-6-10-3-2-4-11(7-8-14)12(10)13(9)15/h2,4,9-15H,3,5-8H2,1H3/t9-,10-,11-,12-,13-/m0/s1
InChIKeyCHLYZQKPQDKHEY-VLJOUNFMSA-N
MW210.32 g/mol
LogP1.97
Rot. Bonds2

About (1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol

(1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol (PubChem CID 640664) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
PubChem CID640664
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
SMILESC[C@H]1CC[C@@H]2CC=C[C@@H](CCO)[C@H]2[C@H]1O
InChIInChI=1S/C13H22O2/c1-9-5-6-10-3-2-4-11(7-8-14)12(10)13(9)15/h2,4,9-15H,3,5-8H2,1H3/t9-,10-,11-,12-,13-/m0/s1
InChIKeyCHLYZQKPQDKHEY-VLJOUNFMSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Deoxycapsidiol
CID 14486926
2,2,6,8-Tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
CID 20197108
3beta-7-Drimene-3,11-diol
CID 14433088
(1R,2S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalene-1,2-diol
CID 25016670
(1R,4aS,8aR)-6-Isopropyl-8a-methyl-4-methylene-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
CID 527304
ebractenoid D
CID 90670338
(+)-(1R,5R,6R,7S,10R)-Cadinan-3-Ene-1,5-Diol
CID 11160763
(1S,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol
CID 11172467
10alpha,11-Dihydroxyamorph-4-ene
CID 16109852
(1S,2R,4aR,5R,8aS)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-1,5-diol
CID 44559491
waikialide B
CID 57408411
(1R,2R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 155527301

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol?
The IUPAC name of (1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol (CID 640664) is (1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol.
What is the SMILES notation for (1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol?
The canonical SMILES for (1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol is C[C@H]1CC[C@@H]2CC=C[C@@H](CCO)[C@H]2[C@H]1O.
What is the InChIKey of (1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol?
The InChIKey is CHLYZQKPQDKHEY-VLJOUNFMSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-5-6-10-3-2-4-11(7-8-14)12(10)13(9)15/h2,4,9-15H,3,5-8H2,1H3/t9-,10-,11-,12-,13-/m0/s1.
What are the key properties of (1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol?
(1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol has a molecular weight of 210.32 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol is sourced from PubChem (CID 640664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).