(1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol

C15H26O3 — CID 16681441

IUPAC(1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol
SMILESC[C@@H]1C2=C(C[C@H](C(C)(C)O)C[C@H]1O)[C@@H](C)[C@@H](O)C2
InChIInChI=1S/C15H26O3/c1-8-11-5-10(15(3,4)18)6-13(16)9(2)12(11)7-14(8)17/h8-10,13-14,16-18H,5-7H2,1-4H3/t8-,9-,10+,13-,14+/m1/s1
InChIKeyVPONRBCWXRWGGK-BZROYUPASA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds1

About (1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol

(1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol (PubChem CID 16681441) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol.

Molecular Properties

Compound Name(1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol
PubChem CID16681441
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol
SMILESC[C@@H]1C2=C(C[C@H](C(C)(C)O)C[C@H]1O)[C@@H](C)[C@@H](O)C2
InChIInChI=1S/C15H26O3/c1-8-11-5-10(15(3,4)18)6-13(16)9(2)12(11)7-14(8)17/h8-10,13-14,16-18H,5-7H2,1-4H3/t8-,9-,10+,13-,14+/m1/s1
InChIKeyVPONRBCWXRWGGK-BZROYUPASA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol with MolForge

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Related Compounds

(3aS,4R,5S,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,8-diol
CID 14164270
(4S*,7R*,8R*,10S*)-8-Hydroxy-Alpha-Guaiene
CID 11321984
(1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol
CID 16681439
Dictyol C
CID 53324659
Conocenol B
CID 23643843
Tremulene-6,11,12-triol
CID 46872466
3,8-dimethyl-5-(6-methylhept-5-en-2-yl)-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,8-diol
CID 14164269
(3aS,4R,5S,8S,8aR)-3,8-dimethyl-5-(6-methylhept-5-en-2-yl)-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,8-diol
CID 14164271
7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol
CID 74076509
6beta,11,12-Trihydroxytremul-1(10)-ene
CID 101891056
6beta,12-Dihydroxytremulene
CID 139588530
Morelsin A
CID 156582907

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol?
The IUPAC name of (1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol (CID 16681441) is (1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol.
What is the SMILES notation for (1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol?
The canonical SMILES for (1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol is C[C@@H]1C2=C(C[C@H](C(C)(C)O)C[C@H]1O)[C@@H](C)[C@@H](O)C2.
What is the InChIKey of (1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol?
The InChIKey is VPONRBCWXRWGGK-BZROYUPASA-N. The full InChI is InChI=1S/C15H26O3/c1-8-11-5-10(15(3,4)18)6-13(16)9(2)12(11)7-14(8)17/h8-10,13-14,16-18H,5-7H2,1-4H3/t8-,9-,10+,13-,14+/m1/s1.
What are the key properties of (1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol?
(1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol has a molecular weight of 254.37 g/mol, XLogP of 1.86, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol is sourced from PubChem (CID 16681441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).