(1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C31H40N2O6 — CID 125428278

IUPAC(1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4C[C@H]5C[C@@H](C4)[C@H]4CCCC(=O)N4C5)c12)OC(C)(C)CC3
InChIInChI=1S/C31H40N2O6/c1-4-5-7-20-13-28(36)38-30-22-10-11-31(2,3)39-24(22)14-25(29(20)30)37-18-27(35)32-15-19-12-21(17-32)23-8-6-9-26(34)33(23)16-19/h13-14,19,21,23H,4-12,15-18H2,1-3H3/t19-,21+,23-/m1/s1
InChIKeyCWZGFRVZXUNRBH-UNWVZKJWSA-N
MW536.67 g/mol
LogP4.48
Rot. Bonds6

About (1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 125428278) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is (1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID125428278
Molecular FormulaC31H40N2O6
Molecular Weight536.67 g/mol
Exact Mass536.29
IUPAC Name(1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4C[C@H]5C[C@@H](C4)[C@H]4CCCC(=O)N4C5)c12)OC(C)(C)CC3
InChIInChI=1S/C31H40N2O6/c1-4-5-7-20-13-28(36)38-30-22-10-11-31(2,3)39-24(22)14-25(29(20)30)37-18-27(35)32-15-19-12-21(17-32)23-8-6-9-26(34)33(23)16-19/h13-14,19,21,23H,4-12,15-18H2,1-3H3/t19-,21+,23-/m1/s1
InChIKeyCWZGFRVZXUNRBH-UNWVZKJWSA-N
XLogP4.48
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 125428278) is (1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4C[C@H]5C[C@@H](C4)[C@H]4CCCC(=O)N4C5)c12)OC(C)(C)CC3.
What is the InChIKey of (1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is CWZGFRVZXUNRBH-UNWVZKJWSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-4-5-7-20-13-28(36)38-30-22-10-11-31(2,3)39-24(22)14-25(29(20)30)37-18-27(35)32-15-19-12-21(17-32)23-8-6-9-26(34)33(23)16-19/h13-14,19,21,23H,4-12,15-18H2,1-3H3/t19-,21+,23-/m1/s1.
What are the key properties of (1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 536.67 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 125428278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).