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

C29H44O5 — CID 10116263

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

[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-hydroxyacetate (PubChem CID 10116263) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-hydroxyacetate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-hydroxyacetate
• PubChem CID: 10116263
• Molecular Formula: C29H44O5
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.32
• IUPAC Name: [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-hydroxyacetate
• SMILES: C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CO)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C29H44O5/c1-17-7-12-29(32-16-17)18(2)26-24(34-29)14-23-21-6-5-19-13-20(33-25(31)15-30)8-10-27(19,3)22(21)9-11-28(23,26)4/h5,17-18,20-24,26,30H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,26+,27+,28+,29+/m1/s1
• InChIKey: XPEIYZSGOUPJBP-GUMHKXOBSA-N
• XLogP: 5.26
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-hydroxyacetate (CID 10116263) is [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-hydroxyacetate.

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

The canonical SMILES for [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-hydroxyacetate is C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CO)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

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

The InChIKey is XPEIYZSGOUPJBP-GUMHKXOBSA-N. The full InChI is InChI=1S/C29H44O5/c1-17-7-12-29(32-16-17)18(2)26-24(34-29)14-23-21-6-5-19-13-20(33-25(31)15-30)8-10-27(19,3)22(21)9-11-28(23,26)4/h5,17-18,20-24,26,30H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,26+,27+,28+,29+/m1/s1.

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

[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-hydroxyacetate has a molecular weight of 472.67 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-hydroxyacetate is sourced from PubChem (CID 10116263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).