methyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate

C28H37NO10 — CID 170616003

IUPACmethyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate
SMILESC=CCC1(C(=O)OC)CCC[C@H]([C@H](OC(C)=O)C(CNC(=O)c2cc(C)c(OC(C)=O)c(C)c2)OC(C)=O)O1
InChIInChI=1S/C28H37NO10/c1-8-11-28(27(34)35-7)12-9-10-22(39-28)25(38-20(6)32)23(36-18(4)30)15-29-26(33)21-13-16(2)24(17(3)14-21)37-19(5)31/h8,13-14,22-23,25H,1,9-12,15H2,2-7H3,(H,29,33)/t22-,23?,25+,28?/m1/s1
InChIKeyKQQVXBOULODRGB-RIKXPRKDSA-N
MW547.60 g/mol
LogP2.88
Rot. Bonds11

About methyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate

methyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate (PubChem CID 170616003) has the molecular formula C28H37NO10 and a molecular weight of 547.60 g/mol. Its IUPAC name is methyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate
PubChem CID170616003
Molecular FormulaC28H37NO10
Molecular Weight547.60 g/mol
Exact Mass547.24
IUPAC Namemethyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate
SMILESC=CCC1(C(=O)OC)CCC[C@H]([C@H](OC(C)=O)C(CNC(=O)c2cc(C)c(OC(C)=O)c(C)c2)OC(C)=O)O1
InChIInChI=1S/C28H37NO10/c1-8-11-28(27(34)35-7)12-9-10-22(39-28)25(38-20(6)32)23(36-18(4)30)15-29-26(33)21-13-16(2)24(17(3)14-21)37-19(5)31/h8,13-14,22-23,25H,1,9-12,15H2,2-7H3,(H,29,33)/t22-,23?,25+,28?/m1/s1
InChIKeyKQQVXBOULODRGB-RIKXPRKDSA-N
XLogP2.88
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate?
The IUPAC name of methyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate (CID 170616003) is methyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate.
What is the SMILES notation for methyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate?
The canonical SMILES for methyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate is C=CCC1(C(=O)OC)CCC[C@H]([C@H](OC(C)=O)C(CNC(=O)c2cc(C)c(OC(C)=O)c(C)c2)OC(C)=O)O1.
What is the InChIKey of methyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate?
The InChIKey is KQQVXBOULODRGB-RIKXPRKDSA-N. The full InChI is InChI=1S/C28H37NO10/c1-8-11-28(27(34)35-7)12-9-10-22(39-28)25(38-20(6)32)23(36-18(4)30)15-29-26(33)21-13-16(2)24(17(3)14-21)37-19(5)31/h8,13-14,22-23,25H,1,9-12,15H2,2-7H3,(H,29,33)/t22-,23?,25+,28?/m1/s1.
What are the key properties of methyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate?
methyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate has a molecular weight of 547.60 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate is sourced from PubChem (CID 170616003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).