methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate

C16H26O6 — CID 10638995

IUPACmethyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate
SMILESCOC(=O)[C@@]1(C)C=CO[C@H]1[C@H](C)[C@H](O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O6/c1-10(12(17)8-11-9-21-15(2,3)22-11)13-16(4,6-7-20-13)14(18)19-5/h6-7,10-13,17H,8-9H2,1-5H3/t10-,11+,12-,13+,16+/m1/s1
InChIKeyNMUSYAYJBJXYEX-CRQFQMBKSA-N
MW314.38 g/mol
LogP1.62
Rot. Bonds5

About methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate

methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate (PubChem CID 10638995) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate
PubChem CID10638995
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Namemethyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate
SMILESCOC(=O)[C@@]1(C)C=CO[C@H]1[C@H](C)[C@H](O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O6/c1-10(12(17)8-11-9-21-15(2,3)22-11)13-16(4,6-7-20-13)14(18)19-5/h6-7,10-13,17H,8-9H2,1-5H3/t10-,11+,12-,13+,16+/m1/s1
InChIKeyNMUSYAYJBJXYEX-CRQFQMBKSA-N
XLogP1.62
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate with MolForge

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Related Compounds

(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520565
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520569
(4S,5R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520975
2-(2,2-Dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 77665993
(3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10567248
(3S,4S,5S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-3,5-dimethyl-3-(3-methylbut-2-enyl)oxan-2-one
CID 10592246
(3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one
CID 10612888
(3R,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10615169
methyl (2S,3S)-2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-3-methyl-2H-furan-3-carboxylate
CID 10741207
3-[2-(2-Butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one
CID 10891859
(3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one
CID 10935871
(4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10969984

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate?
The IUPAC name of methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate (CID 10638995) is methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate is COC(=O)[C@@]1(C)C=CO[C@H]1[C@H](C)[C@H](O)C[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate?
The InChIKey is NMUSYAYJBJXYEX-CRQFQMBKSA-N. The full InChI is InChI=1S/C16H26O6/c1-10(12(17)8-11-9-21-15(2,3)22-11)13-16(4,6-7-20-13)14(18)19-5/h6-7,10-13,17H,8-9H2,1-5H3/t10-,11+,12-,13+,16+/m1/s1.
What are the key properties of methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate?
methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate is sourced from PubChem (CID 10638995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).