(1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol

C15H28O4 — CID 122211422

IUPAC(1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
SMILESC[C@@](O)(CO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](C)(O)[C@H]2C1
InChIInChI=1S/C15H28O4/c1-13(17)6-4-10(15(3,19)9-16)8-12-11(13)5-7-14(12,2)18/h10-12,16-19H,4-9H2,1-3H3/t10-,11-,12-,13+,14+,15+/m0/s1
InChIKeyYPCHDQUGYDAPIS-PKCACUDHSA-N
MW272.38 g/mol
LogP1.06
Rot. Bonds2

About (1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol

(1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol (PubChem CID 122211422) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol.

Molecular Properties

Compound Name(1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
PubChem CID122211422
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
SMILESC[C@@](O)(CO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](C)(O)[C@H]2C1
InChIInChI=1S/C15H28O4/c1-13(17)6-4-10(15(3,19)9-16)8-12-11(13)5-7-14(12,2)18/h10-12,16-19H,4-9H2,1-3H3/t10-,11-,12-,13+,14+,15+/m0/s1
InChIKeyYPCHDQUGYDAPIS-PKCACUDHSA-N
XLogP1.06
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
The IUPAC name of (1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol (CID 122211422) is (1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol.
What is the SMILES notation for (1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
The canonical SMILES for (1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol is C[C@@](O)(CO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](C)(O)[C@H]2C1.
What is the InChIKey of (1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
The InChIKey is YPCHDQUGYDAPIS-PKCACUDHSA-N. The full InChI is InChI=1S/C15H28O4/c1-13(17)6-4-10(15(3,19)9-16)8-12-11(13)5-7-14(12,2)18/h10-12,16-19H,4-9H2,1-3H3/t10-,11-,12-,13+,14+,15+/m0/s1.
What are the key properties of (1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
(1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol has a molecular weight of 272.38 g/mol, XLogP of 1.06, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol is sourced from PubChem (CID 122211422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).