[(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate

C34H36O9 — CID 10507605

IUPAC[(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate
SMILESC=C1CC[C@H]2O[C@@](O)(C3=CC(=O)OC3)C[C@]3(C)[C@@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@]3(C)O
InChIInChI=1S/C34H36O9/c1-20-15-16-24-26-31(2,19-34(39,43-24)23-17-25(35)40-18-23)33(4,38)28(42-30(37)22-13-9-6-10-14-22)27(32(20,26)3)41-29(36)21-11-7-5-8-12-21/h5-14,17,24,26-28,38-39H,1,15-16,18-19H2,2-4H3/t24-,26-,27+,28+,31-,32+,33+,34-/m1/s1
InChIKeyRZWPWVLVPPZVMK-VPWPUGDCSA-N
MW588.65 g/mol
LogP4.14
Rot. Bonds5

About [(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate

[(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate (PubChem CID 10507605) has the molecular formula C34H36O9 and a molecular weight of 588.65 g/mol. Its IUPAC name is [(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate
PubChem CID10507605
Molecular FormulaC34H36O9
Molecular Weight588.65 g/mol
Exact Mass588.24
IUPAC Name[(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate
SMILESC=C1CC[C@H]2O[C@@](O)(C3=CC(=O)OC3)C[C@]3(C)[C@@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@]3(C)O
InChIInChI=1S/C34H36O9/c1-20-15-16-24-26-31(2,19-34(39,43-24)23-17-25(35)40-18-23)33(4,38)28(42-30(37)22-13-9-6-10-14-22)27(32(20,26)3)41-29(36)21-11-7-5-8-12-21/h5-14,17,24,26-28,38-39H,1,15-16,18-19H2,2-4H3/t24-,26-,27+,28+,31-,32+,33+,34-/m1/s1
InChIKeyRZWPWVLVPPZVMK-VPWPUGDCSA-N
XLogP4.14
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.65
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate with MolForge

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Related Compounds

[(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
(6-benzoyloxy-5-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-10-yl) benzoate
CID 162863283
[(3R,4aR,5S,6R,6aR,10aS,10bR)-5-benzoyloxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate
CID 10840565
(5-benzoyloxy-1-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl) benzoate
CID 73236010
[(1R,2S,3R,4S,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
CID 91895317
[(3R,4S,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
CID 146160132
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
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[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441
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[(1aR,3aR,4R,5S,7S,7aS,7bS)-5-hydroxy-4,5,7a,7b-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-1a,2,3,3a,6,7-hexahydronaphtho[1,2-b]oxiren-7-yl] benzoate
CID 162982806
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(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate?
The IUPAC name of [(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate (CID 10507605) is [(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate.
What is the SMILES notation for [(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate?
The canonical SMILES for [(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate is C=C1CC[C@H]2O[C@@](O)(C3=CC(=O)OC3)C[C@]3(C)[C@@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@]3(C)O.
What is the InChIKey of [(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate?
The InChIKey is RZWPWVLVPPZVMK-VPWPUGDCSA-N. The full InChI is InChI=1S/C34H36O9/c1-20-15-16-24-26-31(2,19-34(39,43-24)23-17-25(35)40-18-23)33(4,38)28(42-30(37)22-13-9-6-10-14-22)27(32(20,26)3)41-29(36)21-11-7-5-8-12-21/h5-14,17,24,26-28,38-39H,1,15-16,18-19H2,2-4H3/t24-,26-,27+,28+,31-,32+,33+,34-/m1/s1.
What are the key properties of [(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate?
[(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate has a molecular weight of 588.65 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate is sourced from PubChem (CID 10507605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).