1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate

C27H37NO8 — CID 155259699

IUPAC1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC1CCCCCCC1)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C27H37NO8/c1-18(16-24(30)36-23-10-8-6-5-7-9-11-23)26(31)35-19(2)25(28-20(3)29)27(32)34-17-21-12-14-22(33-4)15-13-21/h12-15,19,23,25H,1,5-11,16-17H2,2-4H3,(H,28,29)/t19-,25+/m1/s1
InChIKeyFYWPDQIRGNRPJZ-CLOONOSVSA-N
MW503.59 g/mol
LogP3.78
Rot. Bonds11

About 1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate

1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate (PubChem CID 155259699) has the molecular formula C27H37NO8 and a molecular weight of 503.59 g/mol. Its IUPAC name is 1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate
PubChem CID155259699
Molecular FormulaC27H37NO8
Molecular Weight503.59 g/mol
Exact Mass503.25
IUPAC Name1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC1CCCCCCC1)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C27H37NO8/c1-18(16-24(30)36-23-10-8-6-5-7-9-11-23)26(31)35-19(2)25(28-20(3)29)27(32)34-17-21-12-14-22(33-4)15-13-21/h12-15,19,23,25H,1,5-11,16-17H2,2-4H3,(H,28,29)/t19-,25+/m1/s1
InChIKeyFYWPDQIRGNRPJZ-CLOONOSVSA-N
XLogP3.78
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate (CID 155259699) is 1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate is C=C(CC(=O)OC1CCCCCCC1)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of 1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate?
The InChIKey is FYWPDQIRGNRPJZ-CLOONOSVSA-N. The full InChI is InChI=1S/C27H37NO8/c1-18(16-24(30)36-23-10-8-6-5-7-9-11-23)26(31)35-19(2)25(28-20(3)29)27(32)34-17-21-12-14-22(33-4)15-13-21/h12-15,19,23,25H,1,5-11,16-17H2,2-4H3,(H,28,29)/t19-,25+/m1/s1.
What are the key properties of 1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate?
1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate has a molecular weight of 503.59 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate is sourced from PubChem (CID 155259699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).