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

C21H27NO8 — CID 155531712

IUPACN-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]propanamide
SMILESCCC(=O)Nc1cc2ccc(O[C@@H]3OC(C)(C)C(OC)[C@@H](O)[C@H]3O)c(C)c2oc1=O
InChIInChI=1S/C21H27NO8/c1-6-14(23)22-12-9-11-7-8-13(10(2)17(11)29-19(12)26)28-20-16(25)15(24)18(27-5)21(3,4)30-20/h7-9,15-16,18,20,24-25H,6H2,1-5H3,(H,22,23)/t15-,16+,18?,20+/m0/s1
InChIKeyPFVRNKKBXAJKPB-RDRXEEFNSA-N
MW421.45 g/mol
LogP1.70
Rot. Bonds5

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

N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]propanamide (PubChem CID 155531712) has the molecular formula C21H27NO8 and a molecular weight of 421.45 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]propanamide.

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]propanamide
PubChem CID155531712
Molecular FormulaC21H27NO8
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC NameN-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]propanamide
SMILESCCC(=O)Nc1cc2ccc(O[C@@H]3OC(C)(C)C(OC)[C@@H](O)[C@H]3O)c(C)c2oc1=O
InChIInChI=1S/C21H27NO8/c1-6-14(23)22-12-9-11-7-8-13(10(2)17(11)29-19(12)26)28-20-16(25)15(24)18(27-5)21(3,4)30-20/h7-9,15-16,18,20,24-25H,6H2,1-5H3,(H,22,23)/t15-,16+,18?,20+/m0/s1
InChIKeyPFVRNKKBXAJKPB-RDRXEEFNSA-N
XLogP1.70
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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]propanamide?
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]propanamide (CID 155531712) is N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]propanamide.
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]propanamide?
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]propanamide is CCC(=O)Nc1cc2ccc(O[C@@H]3OC(C)(C)C(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]propanamide?
The InChIKey is PFVRNKKBXAJKPB-RDRXEEFNSA-N. The full InChI is InChI=1S/C21H27NO8/c1-6-14(23)22-12-9-11-7-8-13(10(2)17(11)29-19(12)26)28-20-16(25)15(24)18(27-5)21(3,4)30-20/h7-9,15-16,18,20,24-25H,6H2,1-5H3,(H,22,23)/t15-,16+,18?,20+/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]propanamide?
N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]propanamide has a molecular weight of 421.45 g/mol, XLogP of 1.70, 5 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]propanamide is sourced from PubChem (CID 155531712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).