S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate

C21H32O4S — CID 102351018

IUPACS-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate
SMILESC[C@H](C(=O)Sc1ccccc1)[C@H](O)CCCCCCCCC1OCCO1
InChIInChI=1S/C21H32O4S/c1-17(21(23)26-18-11-7-6-8-12-18)19(22)13-9-4-2-3-5-10-14-20-24-15-16-25-20/h6-8,11-12,17,19-20,22H,2-5,9-10,13-16H2,1H3/t17-,19+/m0/s1
InChIKeyZRDIHDQHARFJCN-PKOBYXMFSA-N
MW380.55 g/mol
LogP4.80
Rot. Bonds12

About S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate

S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate (PubChem CID 102351018) has the molecular formula C21H32O4S and a molecular weight of 380.55 g/mol. Its IUPAC name is S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate
PubChem CID102351018
Molecular FormulaC21H32O4S
Molecular Weight380.55 g/mol
Exact Mass380.20
IUPAC NameS-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate
SMILESC[C@H](C(=O)Sc1ccccc1)[C@H](O)CCCCCCCCC1OCCO1
InChIInChI=1S/C21H32O4S/c1-17(21(23)26-18-11-7-6-8-12-18)19(22)13-9-4-2-3-5-10-14-20-24-15-16-25-20/h6-8,11-12,17,19-20,22H,2-5,9-10,13-16H2,1H3/t17-,19+/m0/s1
InChIKeyZRDIHDQHARFJCN-PKOBYXMFSA-N
XLogP4.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate
CID 14167833
S-phenyl (2S,3R,4S)-3-hydroxy-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanethioate
CID 14586781
S-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 102351015
methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate
CID 102351016
(2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid
CID 10550816
2-Acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid
CID 70437172
2-[[4-(1,3-Dioxolan-2-ylmethylsulfanyl)phenyl]methyl]hexanoic acid
CID 124019661
6-[4-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid
CID 152588663
2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one
CID 10065605
(3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10605459
(5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10865635

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate?
The IUPAC name of S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate (CID 102351018) is S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate.
What is the SMILES notation for S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate?
The canonical SMILES for S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate is C[C@H](C(=O)Sc1ccccc1)[C@H](O)CCCCCCCCC1OCCO1.
What is the InChIKey of S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate?
The InChIKey is ZRDIHDQHARFJCN-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H32O4S/c1-17(21(23)26-18-11-7-6-8-12-18)19(22)13-9-4-2-3-5-10-14-20-24-15-16-25-20/h6-8,11-12,17,19-20,22H,2-5,9-10,13-16H2,1H3/t17-,19+/m0/s1.
What are the key properties of S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate?
S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate has a molecular weight of 380.55 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate is sourced from PubChem (CID 102351018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).