(5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol

C17H30O7 — CID 22869091

IUPAC(5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol
SMILESCO[C@@H]1C(O)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@@H]1O[C@@H]1CCC(C)C
InChIInChI=1S/C17H30O7/c1-10(2)6-7-12-14(23-12)17(19)13(20-5)11(18)8-21-16(17)9-22-15(3,4)24-16/h10-14,18-19H,6-9H2,1-5H3/t11?,12-,13-,14-,16+,17+/m1/s1
InChIKeyVJIRBUJUEZFDIW-YOKHKGOUSA-N
MW346.42 g/mol
LogP0.81
Rot. Bonds5

About (5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol

(5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol (PubChem CID 22869091) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is (5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol.

Molecular Properties

Compound Name(5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol
PubChem CID22869091
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Name(5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol
SMILESCO[C@@H]1C(O)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@@H]1O[C@@H]1CCC(C)C
InChIInChI=1S/C17H30O7/c1-10(2)6-7-12-14(23-12)17(19)13(20-5)11(18)8-21-16(17)9-22-15(3,4)24-16/h10-14,18-19H,6-9H2,1-5H3/t11?,12-,13-,14-,16+,17+/m1/s1
InChIKeyVJIRBUJUEZFDIW-YOKHKGOUSA-N
XLogP0.81
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol?
The IUPAC name of (5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol (CID 22869091) is (5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol.
What is the SMILES notation for (5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol?
The canonical SMILES for (5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol is CO[C@@H]1C(O)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@@H]1O[C@@H]1CCC(C)C.
What is the InChIKey of (5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol?
The InChIKey is VJIRBUJUEZFDIW-YOKHKGOUSA-N. The full InChI is InChI=1S/C17H30O7/c1-10(2)6-7-12-14(23-12)17(19)13(20-5)11(18)8-21-16(17)9-22-15(3,4)24-16/h10-14,18-19H,6-9H2,1-5H3/t11?,12-,13-,14-,16+,17+/m1/s1.
What are the key properties of (5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol?
(5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol has a molecular weight of 346.42 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol is sourced from PubChem (CID 22869091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).