(1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol

C15H24O4 — CID 162979461

IUPAC(1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol
SMILESCC1=C[C@H](O)[C@@](C)([C@@]2(C)CC[C@@H](O)[C@]23CO3)C[C@@H]1O
InChIInChI=1S/C15H24O4/c1-9-6-12(18)13(2,7-10(9)16)14(3)5-4-11(17)15(14)8-19-15/h6,10-12,16-18H,4-5,7-8H2,1-3H3/t10-,11+,12-,13-,14+,15+/m0/s1
InChIKeyZONWKWNIGHMJLK-PMKSJIGOSA-N
MW268.35 g/mol
LogP0.99
Rot. Bonds1

About (1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol

(1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol (PubChem CID 162979461) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name(1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol
PubChem CID162979461
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol
SMILESCC1=C[C@H](O)[C@@](C)([C@@]2(C)CC[C@@H](O)[C@]23CO3)C[C@@H]1O
InChIInChI=1S/C15H24O4/c1-9-6-12(18)13(2,7-10(9)16)14(3)5-4-11(17)15(14)8-19-15/h6,10-12,16-18H,4-5,7-8H2,1-3H3/t10-,11+,12-,13-,14+,15+/m0/s1
InChIKeyZONWKWNIGHMJLK-PMKSJIGOSA-N
XLogP0.99
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol?
The IUPAC name of (1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol (CID 162979461) is (1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol.
What is the SMILES notation for (1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol?
The canonical SMILES for (1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol is CC1=C[C@H](O)[C@@](C)([C@@]2(C)CC[C@@H](O)[C@]23CO3)C[C@@H]1O.
What is the InChIKey of (1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol?
The InChIKey is ZONWKWNIGHMJLK-PMKSJIGOSA-N. The full InChI is InChI=1S/C15H24O4/c1-9-6-12(18)13(2,7-10(9)16)14(3)5-4-11(17)15(14)8-19-15/h6,10-12,16-18H,4-5,7-8H2,1-3H3/t10-,11+,12-,13-,14+,15+/m0/s1.
What are the key properties of (1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol?
(1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol has a molecular weight of 268.35 g/mol, XLogP of 0.99, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-5-[(3R,4R,7R)-7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl]-2,5-dimethylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 162979461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).