methyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate

C15H26O7 — CID 11515233

IUPACmethyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate
SMILESC=CC[C@@]1([C@@H](O)CC(=O)OC)CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C15H26O7/c1-7-8-15(11(16)9-12(17)18-4)10-21-13(2,19-5)14(3,20-6)22-15/h7,11,16H,1,8-10H2,2-6H3/t11-,13+,14+,15-/m0/s1
InChIKeyXCYSZVRIEFHIJZ-MYPMTAMASA-N
MW318.37 g/mol
LogP1.00
Rot. Bonds7

About methyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate

methyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate (PubChem CID 11515233) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate
PubChem CID11515233
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Namemethyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate
SMILESC=CC[C@@]1([C@@H](O)CC(=O)OC)CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C15H26O7/c1-7-8-15(11(16)9-12(17)18-4)10-21-13(2,19-5)14(3,20-6)22-15/h7,11,16H,1,8-10H2,2-6H3/t11-,13+,14+,15-/m0/s1
InChIKeyXCYSZVRIEFHIJZ-MYPMTAMASA-N
XLogP1.00
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate?
The IUPAC name of methyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate (CID 11515233) is methyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate.
What is the SMILES notation for methyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate?
The canonical SMILES for methyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate is C=CC[C@@]1([C@@H](O)CC(=O)OC)CO[C@@](C)(OC)[C@](C)(OC)O1.
What is the InChIKey of methyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate?
The InChIKey is XCYSZVRIEFHIJZ-MYPMTAMASA-N. The full InChI is InChI=1S/C15H26O7/c1-7-8-15(11(16)9-12(17)18-4)10-21-13(2,19-5)14(3,20-6)22-15/h7,11,16H,1,8-10H2,2-6H3/t11-,13+,14+,15-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate?
methyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate has a molecular weight of 318.37 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxan-2-yl]-3-hydroxypropanoate is sourced from PubChem (CID 11515233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).