N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide

C26H33NO8 — CID 101415943

IUPACN-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide
SMILESC=CCCC(=O)Nc1cc2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@H]4OC(C)(C)O[C@@H]34)c(C)c2oc1=O
InChIInChI=1S/C26H33NO8/c1-8-9-10-18(28)27-16-13-15-11-12-17(14(2)19(15)32-23(16)29)31-24-21-20(33-26(5,6)34-21)22(30-7)25(3,4)35-24/h8,11-13,20-22,24H,1,9-10H2,2-7H3,(H,27,28)/t20-,21+,22+,24+/m0/s1
InChIKeyZGOVWXPIMUWSCN-JVNMPXIPSA-N
MW487.55 g/mol
LogP4.05
Rot. Bonds7

About N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide

N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide (PubChem CID 101415943) has the molecular formula C26H33NO8 and a molecular weight of 487.55 g/mol. Its IUPAC name is N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide.

Molecular Properties

Compound NameN-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide
PubChem CID101415943
Molecular FormulaC26H33NO8
Molecular Weight487.55 g/mol
Exact Mass487.22
IUPAC NameN-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide
SMILESC=CCCC(=O)Nc1cc2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@H]4OC(C)(C)O[C@@H]34)c(C)c2oc1=O
InChIInChI=1S/C26H33NO8/c1-8-9-10-18(28)27-16-13-15-11-12-17(14(2)19(15)32-23(16)29)31-24-21-20(33-26(5,6)34-21)22(30-7)25(3,4)35-24/h8,11-13,20-22,24H,1,9-10H2,2-7H3,(H,27,28)/t20-,21+,22+,24+/m0/s1
InChIKeyZGOVWXPIMUWSCN-JVNMPXIPSA-N
XLogP4.05
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide with MolForge

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Related Compounds

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
2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide
CID 74332938
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-[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-(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-[[(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
[(3R,4S,5R,6R)-5-hydroxy-6-[3-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 71770546
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
[(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
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
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
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one
CID 58214585

Frequently Asked Questions

What is the IUPAC name of N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide?
The IUPAC name of N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide (CID 101415943) is N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide.
What is the SMILES notation for N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide?
The canonical SMILES for N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide is C=CCCC(=O)Nc1cc2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@H]4OC(C)(C)O[C@@H]34)c(C)c2oc1=O.
What is the InChIKey of N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide?
The InChIKey is ZGOVWXPIMUWSCN-JVNMPXIPSA-N. The full InChI is InChI=1S/C26H33NO8/c1-8-9-10-18(28)27-16-13-15-11-12-17(14(2)19(15)32-23(16)29)31-24-21-20(33-26(5,6)34-21)22(30-7)25(3,4)35-24/h8,11-13,20-22,24H,1,9-10H2,2-7H3,(H,27,28)/t20-,21+,22+,24+/m0/s1.
What are the key properties of N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide?
N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide has a molecular weight of 487.55 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide is sourced from PubChem (CID 101415943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).