(3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol

C15H24O5 — CID 134823880

IUPAC(3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol
SMILESCC1=C[C@H](O)[C@@](C)([C@@]2(C)C[C@@H](O)[C@@H](O)[C@]23CO3)C[C@@H]1O
InChIInChI=1S/C15H24O5/c1-8-4-11(18)13(2,5-9(8)16)14(3)6-10(17)12(19)15(14)7-20-15/h4,9-12,16-19H,5-7H2,1-3H3/t9-,10+,11-,12+,13-,14+,15+/m0/s1
InChIKeyMHDKXDYEBCGWJH-MXTYMHHPSA-N
MW284.35 g/mol
LogP-0.03
Rot. Bonds1

About (3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol

(3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol (PubChem CID 134823880) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol.

Molecular Properties

Compound Name(3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol
PubChem CID134823880
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol
SMILESCC1=C[C@H](O)[C@@](C)([C@@]2(C)C[C@@H](O)[C@@H](O)[C@]23CO3)C[C@@H]1O
InChIInChI=1S/C15H24O5/c1-8-4-11(18)13(2,5-9(8)16)14(3)6-10(17)12(19)15(14)7-20-15/h4,9-12,16-19H,5-7H2,1-3H3/t9-,10+,11-,12+,13-,14+,15+/m0/s1
InChIKeyMHDKXDYEBCGWJH-MXTYMHHPSA-N
XLogP-0.03
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol?
The IUPAC name of (3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol (CID 134823880) is (3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol.
What is the SMILES notation for (3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol?
The canonical SMILES for (3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol is CC1=C[C@H](O)[C@@](C)([C@@]2(C)C[C@@H](O)[C@@H](O)[C@]23CO3)C[C@@H]1O.
What is the InChIKey of (3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol?
The InChIKey is MHDKXDYEBCGWJH-MXTYMHHPSA-N. The full InChI is InChI=1S/C15H24O5/c1-8-4-11(18)13(2,5-9(8)16)14(3)6-10(17)12(19)15(14)7-20-15/h4,9-12,16-19H,5-7H2,1-3H3/t9-,10+,11-,12+,13-,14+,15+/m0/s1.
What are the key properties of (3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol?
(3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol has a molecular weight of 284.35 g/mol, XLogP of -0.03, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R,7R)-4-[(1R,2S,5S)-2,5-dihydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol is sourced from PubChem (CID 134823880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).