(3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one

C12H20O6 — CID 134905281

IUPAC(3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESC/C=C/[C@H](O)[C@H]1O[C@](C)(OC)[C@@](C)(OC)OC1=O
InChIInChI=1S/C12H20O6/c1-6-7-8(13)9-10(14)18-12(3,16-5)11(2,15-4)17-9/h6-9,13H,1-5H3/b7-6+/t8-,9+,11-,12-/m0/s1
InChIKeyBXJWCWZWMBZBFO-IQASYQHPSA-N
MW260.29 g/mol
LogP0.59
Rot. Bonds4

About (3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one

(3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (PubChem CID 134905281) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
PubChem CID134905281
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESC/C=C/[C@H](O)[C@H]1O[C@](C)(OC)[C@@](C)(OC)OC1=O
InChIInChI=1S/C12H20O6/c1-6-7-8(13)9-10(14)18-12(3,16-5)11(2,15-4)17-9/h6-9,13H,1-5H3/b7-6+/t8-,9+,11-,12-/m0/s1
InChIKeyBXJWCWZWMBZBFO-IQASYQHPSA-N
XLogP0.59
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Cis 3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylic acid ethyl ester
CID 10103604
ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 10397240
trans-3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylic acid ethyl ester
CID 12179940
(3R,5S,6S)-3-[(E,1R)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 11196244
methyl 2-[(E)-hex-2-enoxy]-3-hydroxybutanoate
CID 15892946
dimethyl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate
CID 101416570
2-methoxyethyl 2-[(E)-hex-2-enoxy]-3-hydroxybutanoate
CID 134896225
ethyl (E)-3-hydroxy-2-prop-2-enoxyhex-4-enoate
CID 11961882
3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylic acid ethyl ester
CID 57723951
ethyl (E,2R,3S)-3-hydroxy-2-prop-2-enoxyhex-4-enoate
CID 57723966
ethyl (E,2R,3R)-3-hydroxy-2-prop-2-enoxyhex-4-enoate
CID 57723972
ethyl (2S,3R)-3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 68843307

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The IUPAC name of (3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (CID 134905281) is (3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one.
What is the SMILES notation for (3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The canonical SMILES for (3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is C/C=C/[C@H](O)[C@H]1O[C@](C)(OC)[C@@](C)(OC)OC1=O.
What is the InChIKey of (3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The InChIKey is BXJWCWZWMBZBFO-IQASYQHPSA-N. The full InChI is InChI=1S/C12H20O6/c1-6-7-8(13)9-10(14)18-12(3,16-5)11(2,15-4)17-9/h6-9,13H,1-5H3/b7-6+/t8-,9+,11-,12-/m0/s1.
What are the key properties of (3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
(3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one has a molecular weight of 260.29 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-3-[(E,1S)-1-hydroxybut-2-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is sourced from PubChem (CID 134905281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).