[(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C31H35NO7 — CID 510200

IUPAC[(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESCC1(C)C[C@@H]2[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)OC3
InChIInChI=1S/C31H35NO7/c1-30(2)14-21-23(16-30)31(3,37)15-20-22(17-38-28(20)35)26(21)39-29(36)25(33)24(18-10-6-4-7-11-18)32-27(34)19-12-8-5-9-13-19/h4-13,21,23-26,33,37H,14-17H2,1-3H3,(H,32,34)/t21-,23-,24-,25+,26+,31-/m0/s1
InChIKeyXGZJCRGPUNPQOX-VQEMGPQCSA-N
MW533.62 g/mol
LogP3.49
Rot. Bonds6

About [(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

[(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 510200) has the molecular formula C31H35NO7 and a molecular weight of 533.62 g/mol. Its IUPAC name is [(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name[(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
PubChem CID510200
Molecular FormulaC31H35NO7
Molecular Weight533.62 g/mol
Exact Mass533.24
IUPAC Name[(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESCC1(C)C[C@@H]2[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)OC3
InChIInChI=1S/C31H35NO7/c1-30(2)14-21-23(16-30)31(3,37)15-20-22(17-38-28(20)35)26(21)39-29(36)25(33)24(18-10-6-4-7-11-18)32-27(34)19-12-8-5-9-13-19/h4-13,21,23-26,33,37H,14-17H2,1-3H3,(H,32,34)/t21-,23-,24-,25+,26+,31-/m0/s1
InChIKeyXGZJCRGPUNPQOX-VQEMGPQCSA-N
XLogP3.49
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of [(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 510200) is [(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for [(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for [(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is CC1(C)C[C@@H]2[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)OC3.
What is the InChIKey of [(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The InChIKey is XGZJCRGPUNPQOX-VQEMGPQCSA-N. The full InChI is InChI=1S/C31H35NO7/c1-30(2)14-21-23(16-30)31(3,37)15-20-22(17-38-28(20)35)26(21)39-29(36)25(33)24(18-10-6-4-7-11-18)32-27(34)19-12-8-5-9-13-19/h4-13,21,23-26,33,37H,14-17H2,1-3H3,(H,32,34)/t21-,23-,24-,25+,26+,31-/m0/s1.
What are the key properties of [(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
[(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 533.62 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 510200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).