(3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol

C17H32O2 — CID 174086615

IUPAC(3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
SMILESCC[C@@H]1C(C)(C)C2CC[C@@H](C)[C@@]2(C)C[C@H](O)[C@]1(C)O
InChIInChI=1S/C17H32O2/c1-7-12-15(3,4)13-9-8-11(2)16(13,5)10-14(18)17(12,6)19/h11-14,18-19H,7-10H2,1-6H3/t11-,12-,13?,14+,16-,17-/m1/s1
InChIKeyONBNTPMCEZENGZ-WEMOXKBPSA-N
MW268.44 g/mol
LogP3.61
Rot. Bonds1

About (3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol

(3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol (PubChem CID 174086615) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol.

Molecular Properties

Compound Name(3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
PubChem CID174086615
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
SMILESCC[C@@H]1C(C)(C)C2CC[C@@H](C)[C@@]2(C)C[C@H](O)[C@]1(C)O
InChIInChI=1S/C17H32O2/c1-7-12-15(3,4)13-9-8-11(2)16(13,5)10-14(18)17(12,6)19/h11-14,18-19H,7-10H2,1-6H3/t11-,12-,13?,14+,16-,17-/m1/s1
InChIKeyONBNTPMCEZENGZ-WEMOXKBPSA-N
XLogP3.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol 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

(3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
CID 166082831
(7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine
CID 145167018
3-ethyl-2,2,4,4-tetramethylcyclohexan-1-ol
CID 142000591
(1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol
CID 129073791
(3R,3aR,5S,6R)-3a-ethyl-3,6,8,8-tetramethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
CID 155483870
ethene;2-ethyl-1,1,5-trimethylcyclopentane
CID 142858344
(1R,5R,7S,10R)-1,4,6,6,10-pentamethyltricyclo[5.3.0.02,5]decane-3,4-diol
CID 146292100
ethane;2-ethyl-1,1,5-trimethylcyclopentane;prop-2-en-1-ol
CID 155738188
(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 11875864
(1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol
CID 101264945
(2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 2724867
ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate
CID 100984730

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol?
The IUPAC name of (3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol (CID 174086615) is (3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol.
What is the SMILES notation for (3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol?
The canonical SMILES for (3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol is CC[C@@H]1C(C)(C)C2CC[C@@H](C)[C@@]2(C)C[C@H](O)[C@]1(C)O.
What is the InChIKey of (3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol?
The InChIKey is ONBNTPMCEZENGZ-WEMOXKBPSA-N. The full InChI is InChI=1S/C17H32O2/c1-7-12-15(3,4)13-9-8-11(2)16(13,5)10-14(18)17(12,6)19/h11-14,18-19H,7-10H2,1-6H3/t11-,12-,13?,14+,16-,17-/m1/s1.
What are the key properties of (3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol?
(3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol has a molecular weight of 268.44 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol is sourced from PubChem (CID 174086615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).