(1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol

C14H26O7 — CID 102402644

IUPAC(1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol
SMILESC=CC[C@@H](O)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1[C@@H](O)CO
InChIInChI=1S/C14H26O7/c1-6-7-9(16)11-12(10(17)8-15)21-14(3,19-5)13(2,18-4)20-11/h6,9-12,15-17H,1,7-8H2,2-5H3/t9-,10+,11+,12+,13-,14-/m1/s1
InChIKeyVUMHTNDNGWQJBP-BBMNEWJDSA-N
MW306.36 g/mol
LogP-0.21
Rot. Bonds7

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

(1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol (PubChem CID 102402644) has the molecular formula C14H26O7 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol
PubChem CID102402644
Molecular FormulaC14H26O7
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Name(1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol
SMILESC=CC[C@@H](O)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1[C@@H](O)CO
InChIInChI=1S/C14H26O7/c1-6-7-9(16)11-12(10(17)8-15)21-14(3,19-5)13(2,18-4)20-11/h6,9-12,15-17H,1,7-8H2,2-5H3/t9-,10+,11+,12+,13-,14-/m1/s1
InChIKeyVUMHTNDNGWQJBP-BBMNEWJDSA-N
XLogP-0.21
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol with MolForge

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Related Compounds

(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102435933
(1R)-1-[(2R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol
CID 135037817
(1R)-1-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102402641
(1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 10922889
(1R)-1-[(4R,5R)-5-[(2R)-1-hydroxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 142063838
(1R)-1-[(2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)oxiran-2-yl]but-3-en-1-ol
CID 132509716
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
CID 59901827
(1S,2R)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
CID 101003174
(2R,3R,5R,6R)-5-ethenyl-6-ethyl-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane
CID 59351925
(1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol
CID 126599171

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol (CID 102402644) is (1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol is C=CC[C@@H](O)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1[C@@H](O)CO.
What is the InChIKey of (1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol?
The InChIKey is VUMHTNDNGWQJBP-BBMNEWJDSA-N. The full InChI is InChI=1S/C14H26O7/c1-6-7-9(16)11-12(10(17)8-15)21-14(3,19-5)13(2,18-4)20-11/h6,9-12,15-17H,1,7-8H2,2-5H3/t9-,10+,11+,12+,13-,14-/m1/s1.
What are the key properties of (1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol?
(1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol has a molecular weight of 306.36 g/mol, XLogP of -0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,3S,5R,6R)-3-[(1R)-1-hydroxybut-3-enyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol is sourced from PubChem (CID 102402644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).