[(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate

C33H48O9 — CID 100956593

About [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate

[(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate (PubChem CID 100956593) has the molecular formula C33H48O9 and a molecular weight of 588.74 g/mol. Its IUPAC name is [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate
• PubChem CID: 100956593
• Molecular Formula: C33H48O9
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.33
• IUPAC Name: [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@H]2[C@H](OC(C)=O)C[C@@H]3[C@H](CC[C@]4(C)[C@@H]5[C@H](C[C@@H]34)O[C@@]3(OC[C@H](C)CC3=O)[C@H]5C)[C@@]2(C)C[C@H]1OC(C)=O
• InChI: InChI=1S/C33H48O9/c1-16-10-29(37)33(38-15-16)17(2)30-27(42-33)12-23-21-11-25(39-18(3)34)24-13-26(40-19(4)35)28(41-20(5)36)14-32(24,7)22(21)8-9-31(23,30)6/h16-17,21-28,30H,8-15H2,1-7H3/t16-,17+,21-,22+,23+,24-,25-,26+,27+,28-,30+,31+,32-,33+/m1/s1
• InChIKey: FNZCGFLFSSXDLD-JRTRXGENSA-N
• XLogP: 4.63
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate?

The IUPAC name of [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate (CID 100956593) is [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate.

What is the SMILES notation for [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate?

The canonical SMILES for [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate is CC(=O)O[C@H]1C[C@@H]2[C@H](OC(C)=O)C[C@@H]3[C@H](CC[C@]4(C)[C@@H]5[C@H](C[C@@H]34)O[C@@]3(OC[C@H](C)CC3=O)[C@H]5C)[C@@]2(C)C[C@H]1OC(C)=O.

What is the InChIKey of [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate?

The InChIKey is FNZCGFLFSSXDLD-JRTRXGENSA-N. The full InChI is InChI=1S/C33H48O9/c1-16-10-29(37)33(38-15-16)17(2)30-27(42-33)12-23-21-11-25(39-18(3)34)24-13-26(40-19(4)35)28(41-20(5)36)14-32(24,7)22(21)8-9-31(23,30)6/h16-17,21-28,30H,8-15H2,1-7H3/t16-,17+,21-,22+,23+,24-,25-,26+,27+,28-,30+,31+,32-,33+/m1/s1.

What are the key properties of [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate?

[(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate has a molecular weight of 588.74 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13R,15R,16S,18S,19R)-15,16-diacetyloxy-5',7,9,13-tetramethyl-3'-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] acetate is sourced from PubChem (CID 100956593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).