(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

C34H38O8 — CID 73236010

IUPAC(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
SMILESC=C1CCCC2C1(C)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C1(C)OC3(COC(=O)C3)CC(O)C21C
InChIInChI=1S/C34H38O8/c1-21-12-11-17-24-31(21,2)27(40-29(37)22-13-7-5-8-14-22)28(41-30(38)23-15-9-6-10-16-23)33(4)32(24,3)25(35)18-34(42-33)19-26(36)39-20-34/h5-10,13-16,24-25,27-28,35H,1,11-12,17-20H2,2-4H3
InChIKeyXDBXJSPSWNIIHW-UHFFFAOYSA-N
MW574.67 g/mol
LogP5.05
Rot. Bonds4

About (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

(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 (PubChem CID 73236010) has the molecular formula C34H38O8 and a molecular weight of 574.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73236010
Molecular FormulaC34H38O8
Molecular Weight574.67 g/mol
Exact Mass574.26
IUPAC Name(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
SMILESC=C1CCCC2C1(C)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C1(C)OC3(COC(=O)C3)CC(O)C21C
InChIInChI=1S/C34H38O8/c1-21-12-11-17-24-31(21,2)27(40-29(37)22-13-7-5-8-14-22)28(41-30(38)23-15-9-6-10-16-23)33(4)32(24,3)25(35)18-34(42-33)19-26(36)39-20-34/h5-10,13-16,24-25,27-28,35H,1,11-12,17-20H2,2-4H3
InChIKeyXDBXJSPSWNIIHW-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
(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
[(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
[(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
CID 134816489
CID 134816489
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
[(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
[(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate
CID 10369083
[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CCCC2C1(C)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C1(C)OC3(COC(=O)C3)CC(O)C21C.
What is the InChIKey of (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?
The InChIKey is XDBXJSPSWNIIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O8/c1-21-12-11-17-24-31(21,2)27(40-29(37)22-13-7-5-8-14-22)28(41-30(38)23-15-9-6-10-16-23)33(4)32(24,3)25(35)18-34(42-33)19-26(36)39-20-34/h5-10,13-16,24-25,27-28,35H,1,11-12,17-20H2,2-4H3.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 73236010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).