[(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate

C27H34Cl2N2O11 — CID 57342431

IUPAC[(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate
SMILESCOC1[C@@H](OC(N)=O)[C@@H](OC(=O)CCCCl)[C@H](Oc2ccc3c(O)c(NC(=O)CCCCl)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C27H34Cl2N2O11/c1-13-15(10-9-14-19(34)18(24(35)40-20(13)14)31-16(32)7-5-11-28)38-25-22(39-17(33)8-6-12-29)21(41-26(30)36)23(37-4)27(2,3)42-25/h9-10,21-23,25,34H,5-8,11-12H2,1-4H3,(H2,30,36)(H,31,32)/t21-,22+,23?,25+/m0/s1
InChIKeySUUNZOASKCKJMW-AIZWBZKKSA-N
MW633.48 g/mol
LogP3.69
Rot. Bonds12

About [(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate

[(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate (PubChem CID 57342431) has the molecular formula C27H34Cl2N2O11 and a molecular weight of 633.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate
PubChem CID57342431
Molecular FormulaC27H34Cl2N2O11
Molecular Weight633.48 g/mol
Exact Mass632.15
IUPAC Name[(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate
SMILESCOC1[C@@H](OC(N)=O)[C@@H](OC(=O)CCCCl)[C@H](Oc2ccc3c(O)c(NC(=O)CCCCl)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C27H34Cl2N2O11/c1-13-15(10-9-14-19(34)18(24(35)40-20(13)14)31-16(32)7-5-11-28)38-25-22(39-17(33)8-6-12-29)21(41-26(30)36)23(37-4)27(2,3)42-25/h9-10,21-23,25,34H,5-8,11-12H2,1-4H3,(H2,30,36)(H,31,32)/t21-,22+,23?,25+/m0/s1
InChIKeySUUNZOASKCKJMW-AIZWBZKKSA-N
XLogP3.69
TPSA185.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.48
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate with MolForge

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Related Compounds

[(3R,4S,5R,6R)-6-[3-(cyclopentanecarbonylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 71770548
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 71770671
[(4R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 54713167
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-methoxy-3-phenoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 139494407
[(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 139494438
[(3R,4S,5R,6R)-6-[3-[[4-fluoro-3-(3-methylbut-2-enyl)benzoyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 137425202
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[(3-phenoxybenzoyl)amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 139494358
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(pentafluoro-λ6-sulfanyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 139494495
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 155480933
sodium 4-[[7-[(3R,4S,5R)-4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenolate
CID 54723343
sodium 4-[[7-[(2R,3S,4S,5S)-4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenolate
CID 54740844
[(3R,4S,5R,6R)-6-[3-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 158387393

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate?
The IUPAC name of [(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate (CID 57342431) is [(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate is COC1[C@@H](OC(N)=O)[C@@H](OC(=O)CCCCl)[C@H](Oc2ccc3c(O)c(NC(=O)CCCCl)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of [(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate?
The InChIKey is SUUNZOASKCKJMW-AIZWBZKKSA-N. The full InChI is InChI=1S/C27H34Cl2N2O11/c1-13-15(10-9-14-19(34)18(24(35)40-20(13)14)31-16(32)7-5-11-28)38-25-22(39-17(33)8-6-12-29)21(41-26(30)36)23(37-4)27(2,3)42-25/h9-10,21-23,25,34H,5-8,11-12H2,1-4H3,(H2,30,36)(H,31,32)/t21-,22+,23?,25+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate?
[(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate has a molecular weight of 633.48 g/mol, XLogP of 3.69, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate is sourced from PubChem (CID 57342431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).