[2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate

C33H38O7 — CID 155927410

IUPAC[2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate
SMILESCC(C)[C@@]12C[C@@H](OC(=O)COC(=O)c3ccccc3)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H38O7/c1-21(2)33-19-26(38-28(35)20-37-31(36)24-13-9-6-10-14-24)32(4,40-33)25-17-15-22(3)29(25)30(33)39-27(34)18-16-23-11-7-5-8-12-23/h5-14,16,18,21-22,25-26,29-30H,15,17,19-20H2,1-4H3/b18-16+/t22-,25-,26-,29-,30+,32+,33-/m1/s1
InChIKeyOPOPGKABCJCILM-CEZQUNQDSA-N
MW546.66 g/mol
LogP5.63
Rot. Bonds8

About [2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate

[2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate (PubChem CID 155927410) has the molecular formula C33H38O7 and a molecular weight of 546.66 g/mol. Its IUPAC name is [2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate
PubChem CID155927410
Molecular FormulaC33H38O7
Molecular Weight546.66 g/mol
Exact Mass546.26
IUPAC Name[2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate
SMILESCC(C)[C@@]12C[C@@H](OC(=O)COC(=O)c3ccccc3)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H38O7/c1-21(2)33-19-26(38-28(35)20-37-31(36)24-13-9-6-10-14-24)32(4,40-33)25-17-15-22(3)29(25)30(33)39-27(34)18-16-23-11-7-5-8-12-23/h5-14,16,18,21-22,25-26,29-30H,15,17,19-20H2,1-4H3/b18-16+/t22-,25-,26-,29-,30+,32+,33-/m1/s1
InChIKeyOPOPGKABCJCILM-CEZQUNQDSA-N
XLogP5.63
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate?
The IUPAC name of [2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate (CID 155927410) is [2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate is CC(C)[C@@]12C[C@@H](OC(=O)COC(=O)c3ccccc3)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate?
The InChIKey is OPOPGKABCJCILM-CEZQUNQDSA-N. The full InChI is InChI=1S/C33H38O7/c1-21(2)33-19-26(38-28(35)20-37-31(36)24-13-9-6-10-14-24)32(4,40-33)25-17-15-22(3)29(25)30(33)39-27(34)18-16-23-11-7-5-8-12-23/h5-14,16,18,21-22,25-26,29-30H,15,17,19-20H2,1-4H3/b18-16+/t22-,25-,26-,29-,30+,32+,33-/m1/s1.
What are the key properties of [2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate?
[2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate has a molecular weight of 546.66 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate is sourced from PubChem (CID 155927410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).