(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

C34H38O8 — CID 162863283

IUPAC(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
SMILESC=C1CCC(OC(=O)c2ccccc2)C2C1(C)C(OC(=O)c1ccccc1)C(O)C1(C)OC3(CCC21C)COC(=O)C3
InChIInChI=1S/C34H38O8/c1-21-15-16-24(40-29(37)22-11-7-5-8-12-22)26-31(2)17-18-34(19-25(35)39-20-34)42-33(31,4)27(36)28(32(21,26)3)41-30(38)23-13-9-6-10-14-23/h5-14,24,26-28,36H,1,15-20H2,2-4H3
InChIKeyCLXVAHOJIMAJAN-UHFFFAOYSA-N
MW574.67 g/mol
LogP5.05
Rot. Bonds4

About (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

(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 (PubChem CID 162863283) has the molecular formula C34H38O8 and a molecular weight of 574.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162863283
Molecular FormulaC34H38O8
Molecular Weight574.67 g/mol
Exact Mass574.26
IUPAC Name(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
SMILESC=C1CCC(OC(=O)c2ccccc2)C2C1(C)C(OC(=O)c1ccccc1)C(O)C1(C)OC3(CCC21C)COC(=O)C3
InChIInChI=1S/C34H38O8/c1-21-15-16-24(40-29(37)22-11-7-5-8-12-22)26-31(2)17-18-34(19-25(35)39-20-34)42-33(31,4)27(36)28(32(21,26)3)41-30(38)23-13-9-6-10-14-23/h5-14,24,26-28,36H,1,15-20H2,2-4H3
InChIKeyCLXVAHOJIMAJAN-UHFFFAOYSA-N
XLogP5.05
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
(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,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
[(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
[(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate
CID 162823342
[(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
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(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
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CCC(OC(=O)c2ccccc2)C2C1(C)C(OC(=O)c1ccccc1)C(O)C1(C)OC3(CCC21C)COC(=O)C3.
What is the InChIKey of (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?
The InChIKey is CLXVAHOJIMAJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O8/c1-21-15-16-24(40-29(37)22-11-7-5-8-12-22)26-31(2)17-18-34(19-25(35)39-20-34)42-33(31,4)27(36)28(32(21,26)3)41-30(38)23-13-9-6-10-14-23/h5-14,24,26-28,36H,1,15-20H2,2-4H3.
What are the key properties of (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?
(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 has a molecular weight of 574.67 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162863283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).