(E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol

C33H54O5 — CID 11387013

About (E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol

(E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol (PubChem CID 11387013) has the molecular formula C33H54O5 and a molecular weight of 530.79 g/mol. Its IUPAC name is (E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol.

Molecular Properties

• Compound Name: (E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol
• PubChem CID: 11387013
• Molecular Formula: C33H54O5
• Molecular Weight: 530.79 g/mol
• Exact Mass: 530.40
• IUPAC Name: (E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol
• SMILES: C/C(=C\[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4(OCCO4)C4C[C@@H]5OC(C)(C)O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C33H54O5/c1-19(2)20(3)15-26(34)21(4)23-9-10-24-22-17-33(35-13-14-36-33)29-16-27-28(38-30(5,6)37-27)18-32(29,8)25(22)11-12-31(23,24)7/h15,19,21-29,34H,9-14,16-18H2,1-8H3/b20-15+/t21-,22-,23+,24-,25-,26-,27-,28+,29?,31+,32+/m0/s1
• InChIKey: GSBIARLXRXMSQW-LXAQYHBESA-N
• XLogP: 6.73
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.79
LogP ≤ 5	6.73
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 (E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol?

The IUPAC name of (E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol (CID 11387013) is (E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol.

What is the SMILES notation for (E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol?

The canonical SMILES for (E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol is C/C(=C\[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4(OCCO4)C4C[C@@H]5OC(C)(C)O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of (E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol?

The InChIKey is GSBIARLXRXMSQW-LXAQYHBESA-N. The full InChI is InChI=1S/C33H54O5/c1-19(2)20(3)15-26(34)21(4)23-9-10-24-22-17-33(35-13-14-36-33)29-16-27-28(38-30(5,6)37-27)18-32(29,8)25(22)11-12-31(23,24)7/h15,19,21-29,34H,9-14,16-18H2,1-8H3/b20-15+/t21-,22-,23+,24-,25-,26-,27-,28+,29?,31+,32+/m0/s1.

What are the key properties of (E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol?

(E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol has a molecular weight of 530.79 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'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]hept-4-en-3-ol is sourced from PubChem (CID 11387013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).