methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C14H26O5 — CID 11780740

IUPACmethyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCC[C@H](C)[C@H]1OC(C)(C)O[C@]1(CCCO)C(=O)OC
InChIInChI=1S/C14H26O5/c1-6-10(2)11-14(8-7-9-15,12(16)17-5)19-13(3,4)18-11/h10-11,15H,6-9H2,1-5H3/t10-,11+,14-/m0/s1
InChIKeyLLKKNEJQTKSQQM-WDMOLILDSA-N
MW274.36 g/mol
LogP1.87
Rot. Bonds6

About methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 11780740) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID11780740
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Namemethyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCC[C@H](C)[C@H]1OC(C)(C)O[C@]1(CCCO)C(=O)OC
InChIInChI=1S/C14H26O5/c1-6-10(2)11-14(8-7-9-15,12(16)17-5)19-13(3,4)18-11/h10-11,15H,6-9H2,1-5H3/t10-,11+,14-/m0/s1
InChIKeyLLKKNEJQTKSQQM-WDMOLILDSA-N
XLogP1.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

3-Pentanone, 1-hydroxy-4,4-dimethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-, (R*,S*)-
CID 17844179
(3S,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-5-methyloxan-2-one
CID 10083252
(2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid
CID 127043555
Cinbotolide D
CID 169492344
methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate
CID 134830572
methyl (2S)-2-[(2S,5R)-2-ethyl-5-[(2S)-5-methoxy-2-methyloxolan-2-yl]oxolan-2-yl]-2-hydroxyacetate
CID 134830573
(2R,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-3-propan-2-yloxypentanoic acid
CID 134855154
(3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one
CID 134855192
methyl (2R,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-3-propan-2-yloxypentanoate
CID 134971265
(3R,4S,5R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one
CID 134971286
methyl (2S)-2-hydroxy-2-[(2S,5R)-5-[(2S)-2-hydroxy-1-(methoxymethoxy)propan-2-yl]-2-methyloxolan-2-yl]acetate
CID 134975263
(3R,4S,5R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-5-methyl-3-propan-2-yloxyhexan-2-one
CID 135036904

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 11780740) is methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is CC[C@H](C)[C@H]1OC(C)(C)O[C@]1(CCCO)C(=O)OC.
What is the InChIKey of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is LLKKNEJQTKSQQM-WDMOLILDSA-N. The full InChI is InChI=1S/C14H26O5/c1-6-10(2)11-14(8-7-9-15,12(16)17-5)19-13(3,4)18-11/h10-11,15H,6-9H2,1-5H3/t10-,11+,14-/m0/s1.
What are the key properties of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11780740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).