[(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

C34H38O7 — CID 10840565

IUPAC[(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
SMILESC=C1CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@]1(C)O[C@@]3(CC[C@]21C)COC(=O)C3
InChIInChI=1S/C34H38O7/c1-22-12-11-17-25-31(2)18-19-34(20-26(35)38-21-34)41-33(31,4)28(40-30(37)24-15-9-6-10-16-24)27(32(22,25)3)39-29(36)23-13-7-5-8-14-23/h5-10,13-16,25,27-28H,1,11-12,17-21H2,2-4H3/t25-,27+,28+,31-,32+,33+,34-/m1/s1
InChIKeyGWWOVTLISDJTFX-YOHSJIAESA-N
MW558.67 g/mol
LogP6.07
Rot. Bonds4

About [(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

[(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 (PubChem CID 10840565) has the molecular formula C34H38O7 and a molecular weight of 558.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10840565
Molecular FormulaC34H38O7
Molecular Weight558.67 g/mol
Exact Mass558.26
IUPAC Name[(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
SMILESC=C1CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@]1(C)O[C@@]3(CC[C@]21C)COC(=O)C3
InChIInChI=1S/C34H38O7/c1-22-12-11-17-25-31(2)18-19-34(20-26(35)38-21-34)41-33(31,4)28(40-30(37)24-15-9-6-10-16-24)27(32(22,25)3)39-29(36)23-13-7-5-8-14-23/h5-10,13-16,25,27-28H,1,11-12,17-21H2,2-4H3/t25-,27+,28+,31-,32+,33+,34-/m1/s1
InChIKeyGWWOVTLISDJTFX-YOHSJIAESA-N
XLogP6.07
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 56.07
H-Bond Donors ≤ 50
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 [(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 with MolForge

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Related Compounds

(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
(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
[(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,10-dibenzoyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate
CID 46183619
[(3S,4aR,5S,6R,6aR,10R,10bR)-5-benzoyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate
CID 122187837
[(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
[(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate
CID 162936798
[(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-1,5-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate
CID 162853612
CID 134816489
CID 134816489
[(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
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
[(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,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate
CID 100916650

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@]1(C)O[C@@]3(CC[C@]21C)COC(=O)C3.
What is the InChIKey of [(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?
The InChIKey is GWWOVTLISDJTFX-YOHSJIAESA-N. The full InChI is InChI=1S/C34H38O7/c1-22-12-11-17-25-31(2)18-19-34(20-26(35)38-21-34)41-33(31,4)28(40-30(37)24-15-9-6-10-16-24)27(32(22,25)3)39-29(36)23-13-7-5-8-14-23/h5-10,13-16,25,27-28H,1,11-12,17-21H2,2-4H3/t25-,27+,28+,31-,32+,33+,34-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 558.67 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10840565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).