[(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate

C31H38O7 — CID 122177449

IUPAC[(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
SMILESCC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)C(C)C)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1
InChIInChI=1S/C31H38O7/c1-19(2)27(33)38-26-25(37-28(34)22-12-8-7-9-13-22)30(5)20(3)11-10-14-23(30)29(4,31(26,6)35)16-15-21-17-24(32)36-18-21/h7-9,11-13,15-17,19,23,25-26,35H,10,14,18H2,1-6H3/b16-15+/t23-,25+,26+,29-,30+,31+/m1/s1
InChIKeyWZRBVWLPCKNBQX-HSUYODJOSA-N
MW522.64 g/mol
LogP4.95
Rot. Bonds6

About [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate

[(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate (PubChem CID 122177449) has the molecular formula C31H38O7 and a molecular weight of 522.64 g/mol. Its IUPAC name is [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
PubChem CID122177449
Molecular FormulaC31H38O7
Molecular Weight522.64 g/mol
Exact Mass522.26
IUPAC Name[(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
SMILESCC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)C(C)C)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1
InChIInChI=1S/C31H38O7/c1-19(2)27(33)38-26-25(37-28(34)22-12-8-7-9-13-22)30(5)20(3)11-10-14-23(30)29(4,31(26,6)35)16-15-21-17-24(32)36-18-21/h7-9,11-13,15-17,19,23,25-26,35H,10,14,18H2,1-6H3/b16-15+/t23-,25+,26+,29-,30+,31+/m1/s1
InChIKeyWZRBVWLPCKNBQX-HSUYODJOSA-N
XLogP4.95
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate?
The IUPAC name of [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate (CID 122177449) is [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate.
What is the SMILES notation for [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate?
The canonical SMILES for [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate is CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)C(C)C)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1.
What is the InChIKey of [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate?
The InChIKey is WZRBVWLPCKNBQX-HSUYODJOSA-N. The full InChI is InChI=1S/C31H38O7/c1-19(2)27(33)38-26-25(37-28(34)22-12-8-7-9-13-22)30(5)20(3)11-10-14-23(30)29(4,31(26,6)35)16-15-21-17-24(32)36-18-21/h7-9,11-13,15-17,19,23,25-26,35H,10,14,18H2,1-6H3/b16-15+/t23-,25+,26+,29-,30+,31+/m1/s1.
What are the key properties of [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate?
[(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate has a molecular weight of 522.64 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate is sourced from PubChem (CID 122177449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).