[(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate

About [(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate

[(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate (PubChem CID 15542425) has the molecular formula C36H48O6 and a molecular weight of 576.77 g/mol. Its IUPAC name is [(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate.

Molecular Properties

Compound Name	[(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate
PubChem CID	15542425
Molecular Formula	C36H48O6
Molecular Weight	576.77 g/mol
Exact Mass	576.35
IUPAC Name	[(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate
SMILES	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](OC(=O)c4ccccc4)C[C@@H]32)C1
InChI	InChI=1S/C36H48O6/c1-21-13-16-36(39-20-21)22(2)32-30(42-36)18-29-27-12-11-25-17-26(40-23(3)37)14-15-34(25,4)28(27)19-31(35(29,32)5)41-33(38)24-9-7-6-8-10-24/h6-10,18,21-22,25-28,30-32H,11-17,19-20H2,1-5H3/t21-,22+,25+,26+,27-,28+,30+,31-,32+,34+,35-,36-/m1/s1
InChIKey	IVYJZSYTYPJWOV-MEIHKADWSA-N
XLogP	7.12
TPSA	71.06 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.77
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate?

The IUPAC name of [(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate (CID 15542425) is [(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate.

What is the SMILES notation for [(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate?

The canonical SMILES for [(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](OC(=O)c4ccccc4)C[C@@H]32)C1.

What is the InChIKey of [(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate?

The InChIKey is IVYJZSYTYPJWOV-MEIHKADWSA-N. The full InChI is InChI=1S/C36H48O6/c1-21-13-16-36(39-20-21)22(2)32-30(42-36)18-29-27-12-11-25-17-26(40-23(3)37)14-15-34(25,4)28(27)19-31(35(29,32)5)41-33(38)24-9-7-6-8-10-24/h6-10,18,21-22,25-28,30-32H,11-17,19-20H2,1-5H3/t21-,22+,25+,26+,27-,28+,30+,31-,32+,34+,35-,36-/m1/s1.

What are the key properties of [(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate?

[(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate has a molecular weight of 576.77 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate is sourced from PubChem (CID 15542425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).