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

C25H35NO8 — CID 155528857

IUPACN-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide
SMILESCCCCCCC(=O)Nc1cc2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)c(C)c2oc1=O
InChIInChI=1S/C25H35NO8/c1-6-7-8-9-10-18(27)26-16-13-15-11-12-17(14(2)21(15)33-23(16)30)32-24-20(29)19(28)22(31-5)25(3,4)34-24/h11-13,19-20,22,24,28-29H,6-10H2,1-5H3,(H,26,27)/t19-,20+,22+,24+/m0/s1
InChIKeyXXVKMSDIMRBYBS-LNGMVNIQSA-N
MW477.55 g/mol
LogP3.26
Rot. Bonds9

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

N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide (PubChem CID 155528857) has the molecular formula C25H35NO8 and a molecular weight of 477.55 g/mol. Its IUPAC name is N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide.

Molecular Properties

Compound NameN-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide
PubChem CID155528857
Molecular FormulaC25H35NO8
Molecular Weight477.55 g/mol
Exact Mass477.24
IUPAC NameN-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide
SMILESCCCCCCC(=O)Nc1cc2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)c(C)c2oc1=O
InChIInChI=1S/C25H35NO8/c1-6-7-8-9-10-18(27)26-16-13-15-11-12-17(14(2)21(15)33-23(16)30)32-24-20(29)19(28)22(31-5)25(3,4)34-24/h11-13,19-20,22,24,28-29H,6-10H2,1-5H3,(H,26,27)/t19-,20+,22+,24+/m0/s1
InChIKeyXXVKMSDIMRBYBS-LNGMVNIQSA-N
XLogP3.26
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide?
The IUPAC name of N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide (CID 155528857) is N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide.
What is the SMILES notation for N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide?
The canonical SMILES for N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide is CCCCCCC(=O)Nc1cc2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)c(C)c2oc1=O.
What is the InChIKey of N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide?
The InChIKey is XXVKMSDIMRBYBS-LNGMVNIQSA-N. The full InChI is InChI=1S/C25H35NO8/c1-6-7-8-9-10-18(27)26-16-13-15-11-12-17(14(2)21(15)33-23(16)30)32-24-20(29)19(28)22(31-5)25(3,4)34-24/h11-13,19-20,22,24,28-29H,6-10H2,1-5H3,(H,26,27)/t19-,20+,22+,24+/m0/s1.
What are the key properties of N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide?
N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide has a molecular weight of 477.55 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]heptanamide is sourced from PubChem (CID 155528857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).