benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate

C26H29NO9 — CID 87265704

IUPACbenzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate
SMILESCO[C@@H]1[C@@H](O)[C@H](O)[C@H](Oc2ccc3cc(NC(=O)OCc4ccccc4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C26H29NO9/c1-14-18(34-24-20(29)19(28)22(32-4)26(2,3)36-24)11-10-16-12-17(23(30)35-21(14)16)27-25(31)33-13-15-8-6-5-7-9-15/h5-12,19-20,22,24,28-29H,13H2,1-4H3,(H,27,31)/t19-,20-,22+,24+/m0/s1
InChIKeyRLUREXJIIRABCO-CXFRRJOOSA-N
MW499.52 g/mol
LogP3.10
Rot. Bonds6

About benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate

benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate (PubChem CID 87265704) has the molecular formula C26H29NO9 and a molecular weight of 499.52 g/mol. Its IUPAC name is benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate
PubChem CID87265704
Molecular FormulaC26H29NO9
Molecular Weight499.52 g/mol
Exact Mass499.18
IUPAC Namebenzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate
SMILESCO[C@@H]1[C@@H](O)[C@H](O)[C@H](Oc2ccc3cc(NC(=O)OCc4ccccc4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C26H29NO9/c1-14-18(34-24-20(29)19(28)22(32-4)26(2,3)36-24)11-10-16-12-17(23(30)35-21(14)16)27-25(31)33-13-15-8-6-5-7-9-15/h5-12,19-20,22,24,28-29H,13H2,1-4H3,(H,27,31)/t19-,20-,22+,24+/m0/s1
InChIKeyRLUREXJIIRABCO-CXFRRJOOSA-N
XLogP3.10
TPSA136.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate 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

N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide
CID 74317412
benzyl N-[7-[[(3aS,4R,7R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxo-8-phenylchromen-3-yl]carbamate
CID 87265591
benzyl N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-benzyl-2-oxochromen-3-yl]carbamate
CID 25140542
N-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide
CID 88958094
benzyl N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamate
CID 53260576
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one
CID 58214726
benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate
CID 87265987
benzyl N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]carbamate
CID 118343797
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one
CID 58214572
[6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate
CID 53261523
[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 160734002
N-[7-[[(4R,7R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]-3-iodo-4-methoxybenzamide
CID 88581532

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate?
The IUPAC name of benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate (CID 87265704) is benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate.
What is the SMILES notation for benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate?
The canonical SMILES for benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate is CO[C@@H]1[C@@H](O)[C@H](O)[C@H](Oc2ccc3cc(NC(=O)OCc4ccccc4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate?
The InChIKey is RLUREXJIIRABCO-CXFRRJOOSA-N. The full InChI is InChI=1S/C26H29NO9/c1-14-18(34-24-20(29)19(28)22(32-4)26(2,3)36-24)11-10-16-12-17(23(30)35-21(14)16)27-25(31)33-13-15-8-6-5-7-9-15/h5-12,19-20,22,24,28-29H,13H2,1-4H3,(H,27,31)/t19-,20-,22+,24+/m0/s1.
What are the key properties of benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate?
benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate has a molecular weight of 499.52 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate is sourced from PubChem (CID 87265704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).