(1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol

C15H26O4 — CID 170989780

IUPAC(1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol
SMILESC=C1CC[C@H]2[C@](C)(C[C@H]1O)[C@@H](O)[C@@H](O)[C@]2(O)C(C)C
InChIInChI=1S/C15H26O4/c1-8(2)15(19)11-6-5-9(3)10(16)7-14(11,4)12(17)13(15)18/h8,10-13,16-19H,3,5-7H2,1-2,4H3/t10-,11+,12+,13-,14+,15+/m1/s1
InChIKeyQBAYSRFROHMPSU-GHRCFYLDSA-N
MW270.37 g/mol
LogP0.83
Rot. Bonds1

About (1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol

(1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol (PubChem CID 170989780) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol.

Molecular Properties

Compound Name(1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol
PubChem CID170989780
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol
SMILESC=C1CC[C@H]2[C@](C)(C[C@H]1O)[C@@H](O)[C@@H](O)[C@]2(O)C(C)C
InChIInChI=1S/C15H26O4/c1-8(2)15(19)11-6-5-9(3)10(16)7-14(11,4)12(17)13(15)18/h8,10-13,16-19H,3,5-7H2,1-2,4H3/t10-,11+,12+,13-,14+,15+/m1/s1
InChIKeyQBAYSRFROHMPSU-GHRCFYLDSA-N
XLogP0.83
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol?
The IUPAC name of (1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol (CID 170989780) is (1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol.
What is the SMILES notation for (1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol?
The canonical SMILES for (1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol is C=C1CC[C@H]2[C@](C)(C[C@H]1O)[C@@H](O)[C@@H](O)[C@]2(O)C(C)C.
What is the InChIKey of (1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol?
The InChIKey is QBAYSRFROHMPSU-GHRCFYLDSA-N. The full InChI is InChI=1S/C15H26O4/c1-8(2)15(19)11-6-5-9(3)10(16)7-14(11,4)12(17)13(15)18/h8,10-13,16-19H,3,5-7H2,1-2,4H3/t10-,11+,12+,13-,14+,15+/m1/s1.
What are the key properties of (1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol?
(1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol has a molecular weight of 270.37 g/mol, XLogP of 0.83, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,3aS,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,3,5-tetrol is sourced from PubChem (CID 170989780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).