methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate

C16H30O7 — CID 134940377

IUPACmethyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate
SMILESCOC[C@H](C[C@H]1O[C@H]([C@H](OC)C(=O)OC)C[C@@H](O)C1(C)C)OC
InChIInChI=1S/C16H30O7/c1-16(2)12(17)8-11(14(21-5)15(18)22-6)23-13(16)7-10(20-4)9-19-3/h10-14,17H,7-9H2,1-6H3/t10-,11-,12+,13+,14-/m0/s1
InChIKeyZWYVXLJZPPBPFH-QNSTZXKLSA-N
MW334.41 g/mol
LogP0.77
Rot. Bonds8

About methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate

methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate (PubChem CID 134940377) has the molecular formula C16H30O7 and a molecular weight of 334.41 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate
PubChem CID134940377
Molecular FormulaC16H30O7
Molecular Weight334.41 g/mol
Exact Mass334.20
IUPAC Namemethyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate
SMILESCOC[C@H](C[C@H]1O[C@H]([C@H](OC)C(=O)OC)C[C@@H](O)C1(C)C)OC
InChIInChI=1S/C16H30O7/c1-16(2)12(17)8-11(14(21-5)15(18)22-6)23-13(16)7-10(20-4)9-19-3/h10-14,17H,7-9H2,1-6H3/t10-,11-,12+,13+,14-/m0/s1
InChIKeyZWYVXLJZPPBPFH-QNSTZXKLSA-N
XLogP0.77
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate with MolForge

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Related Compounds

(1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 122177898
Scleroketide B
CID 170990578
propan-2-yl (2S,5S,6R)-6-[(2S)-4-hydroxy-2-methoxybutyl]-5-methyloxane-2-carboxylate
CID 24867728
Glucopyranosyl-arabinonic acid
CID 21099559
Galactosylgluconic acid
CID 66793908
2-ss-D-Glucuronosyl-D-glucuronsaure
CID 129642561
4-Glucosylgluconic acid
CID 129675623
Rhamnosyl-beta-hydroxydecanoyl-beta-hydroxydecanoic acid
CID 129853172
Glucosegluconic acid
CID 141474922
1-[(3S,4S,5S,6R)-2-fluoro-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-dimethylpropan-1-one
CID 67466196
(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 73330347
(1R,3S,4R,7S,9S,11S,13R,14S,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 169452173

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate?
The IUPAC name of methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate (CID 134940377) is methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate.
What is the SMILES notation for methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate?
The canonical SMILES for methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate is COC[C@H](C[C@H]1O[C@H]([C@H](OC)C(=O)OC)C[C@@H](O)C1(C)C)OC.
What is the InChIKey of methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate?
The InChIKey is ZWYVXLJZPPBPFH-QNSTZXKLSA-N. The full InChI is InChI=1S/C16H30O7/c1-16(2)12(17)8-11(14(21-5)15(18)22-6)23-13(16)7-10(20-4)9-19-3/h10-14,17H,7-9H2,1-6H3/t10-,11-,12+,13+,14-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate?
methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate has a molecular weight of 334.41 g/mol, XLogP of 0.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate is sourced from PubChem (CID 134940377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).