7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate

C23H27NO7 — CID 5461375

IUPAC7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate
SMILESCCCC1C[C@H]2N(C(=O)OCc3ccccc3)[C@H](C(=O)OC)C[C@]23OC(=O)C[C@@H]3C1=O
InChIInChI=1S/C23H27NO7/c1-3-7-15-10-18-23(16(20(15)26)11-19(25)31-23)12-17(21(27)29-2)24(18)22(28)30-13-14-8-5-4-6-9-14/h4-6,8-9,15-18H,3,7,10-13H2,1-2H3/t15?,16-,17+,18-,23-/m1/s1
InChIKeyRRDNSKOCWFTKAF-QMQFOIALSA-N
MW429.47 g/mol
LogP2.63
Rot. Bonds5

About 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate

7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate (PubChem CID 5461375) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate
PubChem CID5461375
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate
SMILESCCCC1C[C@H]2N(C(=O)OCc3ccccc3)[C@H](C(=O)OC)C[C@]23OC(=O)C[C@@H]3C1=O
InChIInChI=1S/C23H27NO7/c1-3-7-15-10-18-23(16(20(15)26)11-19(25)31-23)12-17(21(27)29-2)24(18)22(28)30-13-14-8-5-4-6-9-14/h4-6,8-9,15-18H,3,7,10-13H2,1-2H3/t15?,16-,17+,18-,23-/m1/s1
InChIKeyRRDNSKOCWFTKAF-QMQFOIALSA-N
XLogP2.63
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate?
The IUPAC name of 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate (CID 5461375) is 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate?
The canonical SMILES for 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate is CCCC1C[C@H]2N(C(=O)OCc3ccccc3)[C@H](C(=O)OC)C[C@]23OC(=O)C[C@@H]3C1=O.
What is the InChIKey of 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate?
The InChIKey is RRDNSKOCWFTKAF-QMQFOIALSA-N. The full InChI is InChI=1S/C23H27NO7/c1-3-7-15-10-18-23(16(20(15)26)11-19(25)31-23)12-17(21(27)29-2)24(18)22(28)30-13-14-8-5-4-6-9-14/h4-6,8-9,15-18H,3,7,10-13H2,1-2H3/t15?,16-,17+,18-,23-/m1/s1.
What are the key properties of 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate?
7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate has a molecular weight of 429.47 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate is sourced from PubChem (CID 5461375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).