[(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate

C23H24N2O9 — CID 101266144

IUPAC[(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate
SMILESC#CCONC(=O)OC1=C(O)[C@H](Oc2ccc3c(O)c(C(N)=O)c(=O)oc3c2C)CC(C)(C)C1
InChIInChI=1S/C23H24N2O9/c1-5-8-31-25-22(30)33-15-10-23(3,4)9-14(18(15)27)32-13-7-6-12-17(26)16(20(24)28)21(29)34-19(12)11(13)2/h1,6-7,14,26-27H,8-10H2,2-4H3,(H2,24,28)(H,25,30)/t14-/m1/s1
InChIKeySPFOGYRHOBOUFQ-CQSZACIVSA-N
MW472.45 g/mol
LogP2.53
Rot. Bonds6

About [(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate

[(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate (PubChem CID 101266144) has the molecular formula C23H24N2O9 and a molecular weight of 472.45 g/mol. Its IUPAC name is [(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate.

Molecular Properties

Compound Name[(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate
PubChem CID101266144
Molecular FormulaC23H24N2O9
Molecular Weight472.45 g/mol
Exact Mass472.15
IUPAC Name[(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate
SMILESC#CCONC(=O)OC1=C(O)[C@H](Oc2ccc3c(O)c(C(N)=O)c(=O)oc3c2C)CC(C)(C)C1
InChIInChI=1S/C23H24N2O9/c1-5-8-31-25-22(30)33-15-10-23(3,4)9-14(18(15)27)32-13-7-6-12-17(26)16(20(24)28)21(29)34-19(12)11(13)2/h1,6-7,14,26-27H,8-10H2,2-4H3,(H2,24,28)(H,25,30)/t14-/m1/s1
InChIKeySPFOGYRHOBOUFQ-CQSZACIVSA-N
XLogP2.53
TPSA170.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4S,5R)-2-ethyl-6-[3-(C-ethyl-N-methoxycarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2-methyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 136623602
[(2S,3R,4S,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2-methyloxan-4-yl] N-prop-2-ynoxycarbamate;[(2S,3R,4S,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-2-oxochromen-7-yl]oxy-3-methoxy-2-methyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 172953766
[(2S,3S,4S,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxyoxan-4-yl] N-prop-2-ynoxycarbamate
CID 136629472
[(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate
CID 136609264
7-[[(3aR,6S,7S,7aR)-6-ethyl-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one;[(2S,3S,4R,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(Z)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-2-oxochromen-7-yl]oxy-3-methyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 136613595
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 54708846
3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride
CID 172917296
ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate
CID 54730173
[(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate
CID 159728011
3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one
CID 91426802
[(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
7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one
CID 59071279

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate?
The IUPAC name of [(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate (CID 101266144) is [(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate.
What is the SMILES notation for [(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate?
The canonical SMILES for [(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate is C#CCONC(=O)OC1=C(O)[C@H](Oc2ccc3c(O)c(C(N)=O)c(=O)oc3c2C)CC(C)(C)C1.
What is the InChIKey of [(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate?
The InChIKey is SPFOGYRHOBOUFQ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24N2O9/c1-5-8-31-25-22(30)33-15-10-23(3,4)9-14(18(15)27)32-13-7-6-12-17(26)16(20(24)28)21(29)34-19(12)11(13)2/h1,6-7,14,26-27H,8-10H2,2-4H3,(H2,24,28)(H,25,30)/t14-/m1/s1.
What are the key properties of [(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate?
[(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate has a molecular weight of 472.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate is sourced from PubChem (CID 101266144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).