(2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol

C32H50O5 — CID 10907449

About (2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol

(2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol (PubChem CID 10907449) has the molecular formula C32H50O5 and a molecular weight of 520.78 g/mol. Its IUPAC name is (2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol.

Molecular Properties

• Compound Name: (2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol
• PubChem CID: 10907449
• Molecular Formula: C32H50O5
• Molecular Weight: 520.78 g/mol
• Exact Mass: 520.40
• IUPAC Name: (2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol
• SMILES: [2H]C([2H])([2H])C(C#CC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4(OCCO4)[C@H]4C[C@@H]5OC(C)(C)O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H]
• InChI: InChI=1S/C32H50O5/c1-19(2)8-11-25(33)20(3)22-9-10-23-21-17-32(34-14-15-35-32)28-16-26-27(37-29(4,5)36-26)18-31(28,7)24(21)12-13-30(22,23)6/h19-28,33H,9-10,12-18H2,1-7H3/t20-,21-,22+,23-,24-,25?,26-,27+,28-,30+,31+/m0/s1/i1D3,2D3
• InChIKey: CSNUNEBDBYJZOH-RQTSHPDFSA-N
• XLogP: 5.78
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.78
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol?

The IUPAC name of (2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol (CID 10907449) is (2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol.

What is the SMILES notation for (2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol?

The canonical SMILES for (2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol is [2H]C([2H])([2H])C(C#CC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4(OCCO4)[C@H]4C[C@@H]5OC(C)(C)O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H].

What is the InChIKey of (2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol?

The InChIKey is CSNUNEBDBYJZOH-RQTSHPDFSA-N. The full InChI is InChI=1S/C32H50O5/c1-19(2)8-11-25(33)20(3)22-9-10-23-21-17-32(34-14-15-35-32)28-16-26-27(37-29(4,5)36-26)18-31(28,7)24(21)12-13-30(22,23)6/h19-28,33H,9-10,12-18H2,1-7H3/t20-,21-,22+,23-,24-,25?,26-,27+,28-,30+,31+/m0/s1/i1D3,2D3.

What are the key properties of (2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol?

(2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol has a molecular weight of 520.78 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol is sourced from PubChem (CID 10907449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).