[(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

C27H32O6 — CID 162982806

IUPAC[(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
SMILESC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@](C)(O)[C@](C)(C=CC3=CC(=O)OC3)[C@H]1CC[C@H]1O[C@]12C
InChIInChI=1S/C27H32O6/c1-24(13-12-17-14-22(28)31-16-17)19-10-11-20-27(4,33-20)26(19,3)21(15-25(24,2)30)32-23(29)18-8-6-5-7-9-18/h5-9,12-14,19-21,30H,10-11,15-16H2,1-4H3/t19-,20-,21+,24-,25+,26+,27-/m1/s1
InChIKeyUTFOXFCPWDBJJN-ZXLVLULQSA-N
MW452.55 g/mol
LogP3.99
Rot. Bonds4

About [(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

[(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 (PubChem CID 162982806) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162982806
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name[(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
SMILESC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@](C)(O)[C@](C)(C=CC3=CC(=O)OC3)[C@H]1CC[C@H]1O[C@]12C
InChIInChI=1S/C27H32O6/c1-24(13-12-17-14-22(28)31-16-17)19-10-11-20-27(4,33-20)26(19,3)21(15-25(24,2)30)32-23(29)18-8-6-5-7-9-18/h5-9,12-14,19-21,30H,10-11,15-16H2,1-4H3/t19-,20-,21+,24-,25+,26+,27-/m1/s1
InChIKeyUTFOXFCPWDBJJN-ZXLVLULQSA-N
XLogP3.99
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(1R,2S,3R,4S,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
CID 102296354
[3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
CID 162949652
[(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
CID 163008715
[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441
[(1R,2S,3R,4R,4aS,8aR)-2-acetyloxy-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] acetate
CID 122177464
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 100929737
[(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
CID 102282186
[(1R,2S,5S,6S,7S,9R)-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 163028259
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@](C)(O)[C@](C)(C=CC3=CC(=O)OC3)[C@H]1CC[C@H]1O[C@]12C.
What is the InChIKey of [(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?
The InChIKey is UTFOXFCPWDBJJN-ZXLVLULQSA-N. The full InChI is InChI=1S/C27H32O6/c1-24(13-12-17-14-22(28)31-16-17)19-10-11-20-27(4,33-20)26(19,3)21(15-25(24,2)30)32-23(29)18-8-6-5-7-9-18/h5-9,12-14,19-21,30H,10-11,15-16H2,1-4H3/t19-,20-,21+,24-,25+,26+,27-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 452.55 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162982806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).