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

C22H27NO8 — CID 155524380

IUPACN-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]cyclopropanecarboxamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)C4CC4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C22H27NO8/c1-10-14(29-21-16(25)15(24)18(28-4)22(2,3)31-21)8-7-12-9-13(20(27)30-17(10)12)23-19(26)11-5-6-11/h7-9,11,15-16,18,21,24-25H,5-6H2,1-4H3,(H,23,26)/t15-,16+,18+,21+/m0/s1
InChIKeyIPYAFTPSGMDOKZ-LTVCHDBBSA-N
MW433.46 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]cyclopropanecarboxamide

N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]cyclopropanecarboxamide (PubChem CID 155524380) has the molecular formula C22H27NO8 and a molecular weight of 433.46 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]cyclopropanecarboxamide.

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]cyclopropanecarboxamide
PubChem CID155524380
Molecular FormulaC22H27NO8
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC NameN-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]cyclopropanecarboxamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)C4CC4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C22H27NO8/c1-10-14(29-21-16(25)15(24)18(28-4)22(2,3)31-21)8-7-12-9-13(20(27)30-17(10)12)23-19(26)11-5-6-11/h7-9,11,15-16,18,21,24-25H,5-6H2,1-4H3,(H,23,26)/t15-,16+,18+,21+/m0/s1
InChIKeyIPYAFTPSGMDOKZ-LTVCHDBBSA-N
XLogP1.70
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide (CID 155524380) is N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)C4CC4)c(=O)oc3c2C)OC1(C)C.
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]cyclopropanecarboxamide?
The InChIKey is IPYAFTPSGMDOKZ-LTVCHDBBSA-N. The full InChI is InChI=1S/C22H27NO8/c1-10-14(29-21-16(25)15(24)18(28-4)22(2,3)31-21)8-7-12-9-13(20(27)30-17(10)12)23-19(26)11-5-6-11/h7-9,11,15-16,18,21,24-25H,5-6H2,1-4H3,(H,23,26)/t15-,16+,18+,21+/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]cyclopropanecarboxamide?
N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]cyclopropanecarboxamide has a molecular weight of 433.46 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]cyclopropanecarboxamide is sourced from PubChem (CID 155524380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).