(3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol

C16H26O5 — CID 51049447

IUPAC(3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol
SMILESCO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@@]1(O)[C@]1(C)OC1CC=C(C)C
InChIInChI=1S/C16H26O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,11-13,17-18H,6-9H2,1-4H3/t11-,12?,13-,14-,15+,16+/m1/s1
InChIKeyKEGIIAOBTYLFPZ-LDZVSBDGSA-N
MW298.38 g/mol
LogP1.17
Rot. Bonds4

About (3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol

(3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol (PubChem CID 51049447) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol
PubChem CID51049447
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol
SMILESCO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@@]1(O)[C@]1(C)OC1CC=C(C)C
InChIInChI=1S/C16H26O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,11-13,17-18H,6-9H2,1-4H3/t11-,12?,13-,14-,15+,16+/m1/s1
InChIKeyKEGIIAOBTYLFPZ-LDZVSBDGSA-N
XLogP1.17
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
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 (3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol?
The IUPAC name of (3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol (CID 51049447) is (3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol.
What is the SMILES notation for (3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol?
The canonical SMILES for (3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol is CO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@@]1(O)[C@]1(C)OC1CC=C(C)C.
What is the InChIKey of (3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol?
The InChIKey is KEGIIAOBTYLFPZ-LDZVSBDGSA-N. The full InChI is InChI=1S/C16H26O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,11-13,17-18H,6-9H2,1-4H3/t11-,12?,13-,14-,15+,16+/m1/s1.
What are the key properties of (3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol?
(3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol has a molecular weight of 298.38 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol is sourced from PubChem (CID 51049447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).