dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate

C23H38O8S — CID 22796979

IUPACdimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate
SMILESCCCCC[C@@H](C#CCC(CCCCCCC(=O)OC)(C(=O)OC)S(C)(=O)=O)OC(C)=O
InChIInChI=1S/C23H38O8S/c1-6-7-10-14-20(31-19(2)24)15-13-18-23(22(26)30-4,32(5,27)28)17-12-9-8-11-16-21(25)29-3/h20H,6-12,14,16-18H2,1-5H3/t20-,23?/m0/s1
InChIKeyVUMIKVYABBYJMR-AJZOCDQUSA-N
MW474.62 g/mol
LogP3.36
Rot. Bonds15

About dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate

dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate (PubChem CID 22796979) has the molecular formula C23H38O8S and a molecular weight of 474.62 g/mol. Its IUPAC name is dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate
PubChem CID22796979
Molecular FormulaC23H38O8S
Molecular Weight474.62 g/mol
Exact Mass474.23
IUPAC Namedimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate
SMILESCCCCC[C@@H](C#CCC(CCCCCCC(=O)OC)(C(=O)OC)S(C)(=O)=O)OC(C)=O
InChIInChI=1S/C23H38O8S/c1-6-7-10-14-20(31-19(2)24)15-13-18-23(22(26)30-4,32(5,27)28)17-12-9-8-11-16-21(25)29-3/h20H,6-12,14,16-18H2,1-5H3/t20-,23?/m0/s1
InChIKeyVUMIKVYABBYJMR-AJZOCDQUSA-N
XLogP3.36
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate
CID 134977491
diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate
CID 22801036
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
methyl 10,13-bis(ethylsulfonyl)octadecanoate
CID 90248552
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
1-methoxy-1-oxooctadecane-9,10-disulfonic acid
CID 88568512
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
CID 87600511
CID 87600511

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate?
The IUPAC name of dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate (CID 22796979) is dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate.
What is the SMILES notation for dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate?
The canonical SMILES for dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate is CCCCC[C@@H](C#CCC(CCCCCCC(=O)OC)(C(=O)OC)S(C)(=O)=O)OC(C)=O.
What is the InChIKey of dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate?
The InChIKey is VUMIKVYABBYJMR-AJZOCDQUSA-N. The full InChI is InChI=1S/C23H38O8S/c1-6-7-10-14-20(31-19(2)24)15-13-18-23(22(26)30-4,32(5,27)28)17-12-9-8-11-16-21(25)29-3/h20H,6-12,14,16-18H2,1-5H3/t20-,23?/m0/s1.
What are the key properties of dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate?
dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate has a molecular weight of 474.62 g/mol, XLogP of 3.36, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate is sourced from PubChem (CID 22796979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).