(1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol

C12H20O3 — CID 139191420

IUPAC(1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol
SMILESC[C@H]1C[C@@H](O)C=C[C@]2(O)[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C12H20O3/c1-8-7-9(13)3-6-12(15)10(8)4-5-11(12,2)14/h3,6,8-10,13-15H,4-5,7H2,1-2H3/t8-,9-,10+,11+,12-/m0/s1
InChIKeyCCSQIEUOORRBIB-HGCLJGPKSA-N
MW212.29 g/mol
LogP0.84
Rot. Bonds

About (1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol

(1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol (PubChem CID 139191420) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol.

Molecular Properties

Compound Name(1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol
PubChem CID139191420
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol
SMILESC[C@H]1C[C@@H](O)C=C[C@]2(O)[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C12H20O3/c1-8-7-9(13)3-6-12(15)10(8)4-5-11(12,2)14/h3,6,8-10,13-15H,4-5,7H2,1-2H3/t8-,9-,10+,11+,12-/m0/s1
InChIKeyCCSQIEUOORRBIB-HGCLJGPKSA-N
XLogP0.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
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CID 11460489
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CID 69002908
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(8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57222001
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CID 20708728
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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol?
The IUPAC name of (1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol (CID 139191420) is (1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol.
What is the SMILES notation for (1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol?
The canonical SMILES for (1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol is C[C@H]1C[C@@H](O)C=C[C@]2(O)[C@@H]1CC[C@@]2(C)O.
What is the InChIKey of (1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol?
The InChIKey is CCSQIEUOORRBIB-HGCLJGPKSA-N. The full InChI is InChI=1S/C12H20O3/c1-8-7-9(13)3-6-12(15)10(8)4-5-11(12,2)14/h3,6,8-10,13-15H,4-5,7H2,1-2H3/t8-,9-,10+,11+,12-/m0/s1.
What are the key properties of (1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol?
(1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol has a molecular weight of 212.29 g/mol, XLogP of 0.84, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,6R,8aS)-1,4-dimethyl-2,3,3a,4,5,6-hexahydroazulene-1,6,8a-triol is sourced from PubChem (CID 139191420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).