methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate

C16H26O6S — CID 164666323

IUPACmethyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](O)CS[C@@H]1CC(=O)CCCCCC[C@@H](C)OC1=O
InChIInChI=1S/C16H26O6S/c1-11-7-5-3-4-6-8-12(17)9-14(16(20)22-11)23-10-13(18)15(19)21-2/h11,13-14,18H,3-10H2,1-2H3/t11-,13-,14-/m1/s1
InChIKeyHFADDBYELHNUNP-MRVWCRGKSA-N
MW346.45 g/mol
LogP1.87
Rot. Bonds4

About methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate

methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate (PubChem CID 164666323) has the molecular formula C16H26O6S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate
PubChem CID164666323
Molecular FormulaC16H26O6S
Molecular Weight346.45 g/mol
Exact Mass346.15
IUPAC Namemethyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](O)CS[C@@H]1CC(=O)CCCCCC[C@@H](C)OC1=O
InChIInChI=1S/C16H26O6S/c1-11-7-5-3-4-6-8-12(17)9-14(16(20)22-11)23-10-13(18)15(19)21-2/h11,13-14,18H,3-10H2,1-2H3/t11-,13-,14-/m1/s1
InChIKeyHFADDBYELHNUNP-MRVWCRGKSA-N
XLogP1.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

(2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid
CID 156582696
methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate
CID 164668503
dimethyl 2-(3-oxocyclododecyl)propanedioate
CID 10591215
methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate
CID 102231640
methyl (2S)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate
CID 72945489
(3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione
CID 156582695
(3R)-3,14-dimethyl-oxacyclotetradecane-2,4-dione
CID 177462972
(14R)-14-methyl-oxacyclotetradecan-2-one
CID 11009676
(15S)-15-methyl-oxacyclopentadecan-2-one
CID 86278289
(16R)-16-methyl-oxacyclohexadecan-2-one
CID 10978020
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 130204947
methyl 3-(2-hydroxy-3-methoxy-3-oxopropyl)sulfanyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate
CID 162969503

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate (CID 164666323) is methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate is COC(=O)[C@H](O)CS[C@@H]1CC(=O)CCCCCC[C@@H](C)OC1=O.
What is the InChIKey of methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate?
The InChIKey is HFADDBYELHNUNP-MRVWCRGKSA-N. The full InChI is InChI=1S/C16H26O6S/c1-11-7-5-3-4-6-8-12(17)9-14(16(20)22-11)23-10-13(18)15(19)21-2/h11,13-14,18H,3-10H2,1-2H3/t11-,13-,14-/m1/s1.
What are the key properties of methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate?
methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate has a molecular weight of 346.45 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 164666323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).