[(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate

C34H38O7 — CID 102247117

IUPAC[(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate
SMILESC=C1CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)CCC1=CC(=O)OC1
InChIInChI=1S/C34H38O7/c1-22-12-11-17-26-32(2,19-18-23-20-27(35)39-21-23)34(4,38)29(41-31(37)25-15-9-6-10-16-25)28(33(22,26)3)40-30(36)24-13-7-5-8-14-24/h5-10,13-16,20,26,28-29,38H,1,11-12,17-19,21H2,2-4H3/t26-,28+,29+,32-,33+,34+/m1/s1
InChIKeyCWOKDPJWTGLVOB-SYBWOBSOSA-N
MW558.67 g/mol
LogP5.83
Rot. Bonds7

About [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate

[(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate (PubChem CID 102247117) has the molecular formula C34H38O7 and a molecular weight of 558.67 g/mol. Its IUPAC name is [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate
PubChem CID102247117
Molecular FormulaC34H38O7
Molecular Weight558.67 g/mol
Exact Mass558.26
IUPAC Name[(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate
SMILESC=C1CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)CCC1=CC(=O)OC1
InChIInChI=1S/C34H38O7/c1-22-12-11-17-26-32(2,19-18-23-20-27(35)39-21-23)34(4,38)29(41-31(37)25-15-9-6-10-16-25)28(33(22,26)3)40-30(36)24-13-7-5-8-14-24/h5-10,13-16,20,26,28-29,38H,1,11-12,17-19,21H2,2-4H3/t26-,28+,29+,32-,33+,34+/m1/s1
InChIKeyCWOKDPJWTGLVOB-SYBWOBSOSA-N
XLogP5.83
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 55.83
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)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate?
The IUPAC name of [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate (CID 102247117) is [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate.
What is the SMILES notation for [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate?
The canonical SMILES for [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate is C=C1CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)CCC1=CC(=O)OC1.
What is the InChIKey of [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate?
The InChIKey is CWOKDPJWTGLVOB-SYBWOBSOSA-N. The full InChI is InChI=1S/C34H38O7/c1-22-12-11-17-26-32(2,19-18-23-20-27(35)39-21-23)34(4,38)29(41-31(37)25-15-9-6-10-16-25)28(33(22,26)3)40-30(36)24-13-7-5-8-14-24/h5-10,13-16,20,26,28-29,38H,1,11-12,17-19,21H2,2-4H3/t26-,28+,29+,32-,33+,34+/m1/s1.
What are the key properties of [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate?
[(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate has a molecular weight of 558.67 g/mol, XLogP of 5.83, 7 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)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate is sourced from PubChem (CID 102247117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).