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

C16H30O2 — CID 155483870

IUPAC(3R,3aR,5S,6R)-3a-ethyl-3,6,8,8-tetramethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
SMILESCC[C@]12C[C@H](O)[C@](C)(O)CC(C)(C)C1CC[C@H]2C
InChIInChI=1S/C16H30O2/c1-6-16-9-13(17)15(5,18)10-14(3,4)12(16)8-7-11(16)2/h11-13,17-18H,6-10H2,1-5H3/t11-,12?,13+,15-,16-/m1/s1
InChIKeyIDOLJDIRJMZYNB-BDTMOPOKSA-N
MW254.41 g/mol
LogP3.36
Rot. Bonds1

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

(3R,3aR,5S,6R)-3a-ethyl-3,6,8,8-tetramethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol (PubChem CID 155483870) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (3R,3aR,5S,6R)-3a-ethyl-3,6,8,8-tetramethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol.

Molecular Properties

Compound Name(3R,3aR,5S,6R)-3a-ethyl-3,6,8,8-tetramethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
PubChem CID155483870
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(3R,3aR,5S,6R)-3a-ethyl-3,6,8,8-tetramethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
SMILESCC[C@]12C[C@H](O)[C@](C)(O)CC(C)(C)C1CC[C@H]2C
InChIInChI=1S/C16H30O2/c1-6-16-9-13(17)15(5,18)10-14(3,4)12(16)8-7-11(16)2/h11-13,17-18H,6-10H2,1-5H3/t11-,12?,13+,15-,16-/m1/s1
InChIKeyIDOLJDIRJMZYNB-BDTMOPOKSA-N
XLogP3.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
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(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,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
CID 174086615
trans-(2S,4R)-4-ethyl-1,1,2,4-tetramethylcyclopentane
CID 163416827
1-cyclopropyl-1-ethyl-2-methylcyclopropane
CID 22389706
(1R,8R)-8-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-ol
CID 146158844
(1R,2S,5S,8R,9R)-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,9-diol
CID 162902598
(1S,2R,5S,8R,9R)-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,9-diol
CID 6558363
(1S,2R,5R,8R,9S)-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,9-diol
CID 162902597
(5R,8S)-2,6,10,10-tetramethyltricyclo[6.3.0.01,5]undecan-6-ol
CID 134900829
(1S,2S,5S,7S)-2,6,6,7-tetramethyltricyclo[6.2.1.01,5]undecan-7-ol
CID 42608184
1-cycloprop-2-en-1-yl-1-ethyl-2-methylcyclopropane
CID 123542377

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5S,6R)-3a-ethyl-3,6,8,8-tetramethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol?
The IUPAC name of (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) is (3R,3aR,5S,6R)-3a-ethyl-3,6,8,8-tetramethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol.
What is the SMILES notation for (3R,3aR,5S,6R)-3a-ethyl-3,6,8,8-tetramethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol?
The canonical SMILES for (3R,3aR,5S,6R)-3a-ethyl-3,6,8,8-tetramethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol is CC[C@]12C[C@H](O)[C@](C)(O)CC(C)(C)C1CC[C@H]2C.
What is the InChIKey of (3R,3aR,5S,6R)-3a-ethyl-3,6,8,8-tetramethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol?
The InChIKey is IDOLJDIRJMZYNB-BDTMOPOKSA-N. The full InChI is InChI=1S/C16H30O2/c1-6-16-9-13(17)15(5,18)10-14(3,4)12(16)8-7-11(16)2/h11-13,17-18H,6-10H2,1-5H3/t11-,12?,13+,15-,16-/m1/s1.
What are the key properties of (3R,3aR,5S,6R)-3a-ethyl-3,6,8,8-tetramethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol?
(3R,3aR,5S,6R)-3a-ethyl-3,6,8,8-tetramethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol has a molecular weight of 254.41 g/mol, XLogP of 3.36, 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)-3a-ethyl-3,6,8,8-tetramethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol is sourced from PubChem (CID 155483870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).