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

C32H29NO10 — CID 87265591

IUPACbenzyl 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
SMILESCO[C@@H]1[C@@H]2OC(=O)O[C@@H]2[C@H](Oc2ccc3cc(NC(=O)OCc4ccccc4)c(=O)oc3c2-c2ccccc2)OC1(C)C
InChIInChI=1S/C32H29NO10/c1-32(2)27(37-3)25-26(42-31(36)41-25)29(43-32)39-22-15-14-20-16-21(33-30(35)38-17-18-10-6-4-7-11-18)28(34)40-24(20)23(22)19-12-8-5-9-13-19/h4-16,25-27,29H,17H2,1-3H3,(H,33,35)/t25-,26+,27-,29-/m1/s1
InChIKeySMGDMEVSCGMYBX-LLNGEMMXSA-N
MW587.58 g/mol
LogP5.64
Rot. Bonds7

About 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

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 (PubChem CID 87265591) has the molecular formula C32H29NO10 and a molecular weight of 587.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID87265591
Molecular FormulaC32H29NO10
Molecular Weight587.58 g/mol
Exact Mass587.18
IUPAC Namebenzyl 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
SMILESCO[C@@H]1[C@@H]2OC(=O)O[C@@H]2[C@H](Oc2ccc3cc(NC(=O)OCc4ccccc4)c(=O)oc3c2-c2ccccc2)OC1(C)C
InChIInChI=1S/C32H29NO10/c1-32(2)27(37-3)25-26(42-31(36)41-25)29(43-32)39-22-15-14-20-16-21(33-30(35)38-17-18-10-6-4-7-11-18)28(34)40-24(20)23(22)19-12-8-5-9-13-19/h4-16,25-27,29H,17H2,1-3H3,(H,33,35)/t25-,26+,27-,29-/m1/s1
InChIKeySMGDMEVSCGMYBX-LLNGEMMXSA-N
XLogP5.64
TPSA131.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
N-[7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromen-3-yl]acetamide
CID 59513399
benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate
CID 87265987
7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one
CID 160895931
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
benzyl N-(7-hydroxy-2-oxochromen-3-yl)carbamate
CID 10733792
[6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate
CID 53261523
benzyl N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]carbamate
CID 118343797
ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate
CID 88590392
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1[C@@H]2OC(=O)O[C@@H]2[C@H](Oc2ccc3cc(NC(=O)OCc4ccccc4)c(=O)oc3c2-c2ccccc2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is SMGDMEVSCGMYBX-LLNGEMMXSA-N. The full InChI is InChI=1S/C32H29NO10/c1-32(2)27(37-3)25-26(42-31(36)41-25)29(43-32)39-22-15-14-20-16-21(33-30(35)38-17-18-10-6-4-7-11-18)28(34)40-24(20)23(22)19-12-8-5-9-13-19/h4-16,25-27,29H,17H2,1-3H3,(H,33,35)/t25-,26+,27-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 587.58 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87265591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).