(4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol

C15H24O5 — CID 163009681

IUPAC(4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol
SMILESC[C@]1([C@@]2(C)C[C@@H](O)[C@@H](O)C23CO3)CCC(CO)=C[C@@H]1O
InChIInChI=1S/C15H24O5/c1-13(4-3-9(7-16)5-11(13)18)14(2)6-10(17)12(19)15(14)8-20-15/h5,10-12,16-19H,3-4,6-8H2,1-2H3/t10-,11+,12-,13+,14-,15?/m1/s1
InChIKeyYBDJTTMFBKYZDQ-WQFUOLRDSA-N
MW284.35 g/mol
LogP-0.03
Rot. Bonds2

About (4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol

(4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol (PubChem CID 163009681) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol.

Molecular Properties

Compound Name(4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol
PubChem CID163009681
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol
SMILESC[C@]1([C@@]2(C)C[C@@H](O)[C@@H](O)C23CO3)CCC(CO)=C[C@@H]1O
InChIInChI=1S/C15H24O5/c1-13(4-3-9(7-16)5-11(13)18)14(2)6-10(17)12(19)15(14)8-20-15/h5,10-12,16-19H,3-4,6-8H2,1-2H3/t10-,11+,12-,13+,14-,15?/m1/s1
InChIKeyYBDJTTMFBKYZDQ-WQFUOLRDSA-N
XLogP-0.03
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
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'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol?
The IUPAC name of (4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol (CID 163009681) is (4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol.
What is the SMILES notation for (4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol?
The canonical SMILES for (4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol is C[C@]1([C@@]2(C)C[C@@H](O)[C@@H](O)C23CO3)CCC(CO)=C[C@@H]1O.
What is the InChIKey of (4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol?
The InChIKey is YBDJTTMFBKYZDQ-WQFUOLRDSA-N. The full InChI is InChI=1S/C15H24O5/c1-13(4-3-9(7-16)5-11(13)18)14(2)6-10(17)12(19)15(14)8-20-15/h5,10-12,16-19H,3-4,6-8H2,1-2H3/t10-,11+,12-,13+,14-,15?/m1/s1.
What are the key properties of (4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol?
(4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-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, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,7R)-4-[(1R,2S)-2-hydroxy-4-(hydroxymethyl)-1-methylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol is sourced from PubChem (CID 163009681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).