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

C31H33NO5 — CID 510189

IUPAC[(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESCC1=C2CC(C)(C)C[C@H]2[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)c2cocc2C1
InChIInChI=1S/C31H33NO5/c1-19-14-22-17-36-18-25(22)28(24-16-31(2,3)15-23(19)24)37-30(35)27(33)26(20-10-6-4-7-11-20)32-29(34)21-12-8-5-9-13-21/h4-13,17-18,24,26-28,33H,14-16H2,1-3H3,(H,32,34)/t24-,26+,27-,28+/m1/s1
InChIKeyBGNSYAHVWAKBRJ-NXBJLNSTSA-N
MW499.61 g/mol
LogP5.70
Rot. Bonds6

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

[(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 510189) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is [(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name[(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
PubChem CID510189
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name[(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESCC1=C2CC(C)(C)C[C@H]2[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)c2cocc2C1
InChIInChI=1S/C31H33NO5/c1-19-14-22-17-36-18-25(22)28(24-16-31(2,3)15-23(19)24)37-30(35)27(33)26(20-10-6-4-7-11-20)32-29(34)21-12-8-5-9-13-21/h4-13,17-18,24,26-28,33H,14-16H2,1-3H3,(H,32,34)/t24-,26+,27-,28+/m1/s1
InChIKeyBGNSYAHVWAKBRJ-NXBJLNSTSA-N
XLogP5.70
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-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 [(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of [(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 510189) is [(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for [(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for [(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is CC1=C2CC(C)(C)C[C@H]2[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)c2cocc2C1.
What is the InChIKey of [(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The InChIKey is BGNSYAHVWAKBRJ-NXBJLNSTSA-N. The full InChI is InChI=1S/C31H33NO5/c1-19-14-22-17-36-18-25(22)28(24-16-31(2,3)15-23(19)24)37-30(35)27(33)26(20-10-6-4-7-11-20)32-29(34)21-12-8-5-9-13-21/h4-13,17-18,24,26-28,33H,14-16H2,1-3H3,(H,32,34)/t24-,26+,27-,28+/m1/s1.
What are the key properties of [(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
[(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 499.61 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 510189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).