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

C26H40O3 — CID 135011879

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

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,16S)-5',7,9-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol (PubChem CID 135011879) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is (1R,2S,4S,5'R,6R,7S,8R,9S,12S,16S)-5',7,9-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol.

Molecular Properties

• Compound Name: (1R,2S,4S,5'R,6R,7S,8R,9S,12S,16S)-5',7,9-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
• PubChem CID: 135011879
• Molecular Formula: C26H40O3
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.30
• IUPAC Name: (1R,2S,4S,5'R,6R,7S,8R,9S,12S,16S)-5',7,9-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CCC5[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C26H40O3/c1-15-8-11-26(28-14-15)16(2)24-23(29-26)13-22-21-6-4-17-12-18(27)5-7-19(17)20(21)9-10-25(22,24)3/h4,15-16,18-24,27H,5-14H2,1-3H3/t15-,16+,18+,19?,20-,21-,22+,23+,24+,25+,26-/m1/s1
• InChIKey: ALQDDEXGLZOLTP-RIOBEIFOSA-N
• XLogP: 5.32
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,2S,4S,5'R,6R,7S,8R,9S,12S,16S)-5',7,9-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol (CID 135011879) is (1R,2S,4S,5'R,6R,7S,8R,9S,12S,16S)-5',7,9-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol.

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

The canonical SMILES for (1R,2S,4S,5'R,6R,7S,8R,9S,12S,16S)-5',7,9-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CCC5[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

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

The InChIKey is ALQDDEXGLZOLTP-RIOBEIFOSA-N. The full InChI is InChI=1S/C26H40O3/c1-15-8-11-26(28-14-15)16(2)24-23(29-26)13-22-21-6-4-17-12-18(27)5-7-19(17)20(21)9-10-25(22,24)3/h4,15-16,18-24,27H,5-14H2,1-3H3/t15-,16+,18+,19?,20-,21-,22+,23+,24+,25+,26-/m1/s1.

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

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,16S)-5',7,9-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol has a molecular weight of 400.60 g/mol, XLogP of 5.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S,5'R,6R,7S,8R,9S,12S,16S)-5',7,9-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol is sourced from PubChem (CID 135011879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).