[(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C31H35NO5 — CID 510195

IUPAC[(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESCC1(C)C[C@H]2C=C(COC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)[C@@]3(C=O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C31H35NO5/c1-29(2)15-22-14-23(31(19-33)18-30(31,3)24(22)16-29)17-37-28(36)26(34)25(20-10-6-4-7-11-20)32-27(35)21-12-8-5-9-13-21/h4-14,19,22,24-26,34H,15-18H2,1-3H3,(H,32,35)/t22-,24+,25+,26-,30-,31+/m1/s1
InChIKeyDAJWGQKFYBVZCB-FSESHLKMSA-N
MW501.62 g/mol
LogP4.65
Rot. Bonds8

About [(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

[(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 510195) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is [(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name[(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
PubChem CID510195
Molecular FormulaC31H35NO5
Molecular Weight501.62 g/mol
Exact Mass501.25
IUPAC Name[(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESCC1(C)C[C@H]2C=C(COC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)[C@@]3(C=O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C31H35NO5/c1-29(2)15-22-14-23(31(19-33)18-30(31,3)24(22)16-29)17-37-28(36)26(34)25(20-10-6-4-7-11-20)32-27(35)21-12-8-5-9-13-21/h4-14,19,22,24-26,34H,15-18H2,1-3H3,(H,32,35)/t22-,24+,25+,26-,30-,31+/m1/s1
InChIKeyDAJWGQKFYBVZCB-FSESHLKMSA-N
XLogP4.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of [(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 510195) is [(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for [(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for [(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is CC1(C)C[C@H]2C=C(COC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)[C@@]3(C=O)C[C@]3(C)[C@H]2C1.
What is the InChIKey of [(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The InChIKey is DAJWGQKFYBVZCB-FSESHLKMSA-N. The full InChI is InChI=1S/C31H35NO5/c1-29(2)15-22-14-23(31(19-33)18-30(31,3)24(22)16-29)17-37-28(36)26(34)25(20-10-6-4-7-11-20)32-27(35)21-12-8-5-9-13-21/h4-14,19,22,24-26,34H,15-18H2,1-3H3,(H,32,35)/t22-,24+,25+,26-,30-,31+/m1/s1.
What are the key properties of [(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
[(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 501.62 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 510195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).