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

C31H54O3 — CID 156599530

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

(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-ethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane];methane (PubChem CID 156599530) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-ethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane];methane.

Molecular Properties

• Compound Name: (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-ethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane];methane
• PubChem CID: 156599530
• Molecular Formula: C31H54O3
• Molecular Weight: 474.77 g/mol
• Exact Mass: 474.41
• IUPAC Name: (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-ethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane];methane
• SMILES: C.C.CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C29H46O3.2CH4/c1-6-30-21-10-12-27(4)20(15-21)7-8-22-23(27)11-13-28(5)24(22)16-25-26(28)19(3)29(32-25)14-9-18(2)17-31-29;;/h7,18-19,21-26H,6,8-17H2,1-5H3;2*1H4/t18-,19+,21+,22-,23+,24+,25+,26+,27+,28+,29-;;/m1../s1
• InChIKey: BPXNTFCLCPDTCY-QKEQIUAKSA-N
• XLogP: 8.03
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.77
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
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 (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-ethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane];methane?

The IUPAC name of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-ethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane];methane (CID 156599530) is (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-ethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane];methane.

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

The canonical SMILES for (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-ethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane];methane is C.C.CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is BPXNTFCLCPDTCY-QKEQIUAKSA-N. The full InChI is InChI=1S/C29H46O3.2CH4/c1-6-30-21-10-12-27(4)20(15-21)7-8-22-23(27)11-13-28(5)24(22)16-25-26(28)19(3)29(32-25)14-9-18(2)17-31-29;;/h7,18-19,21-26H,6,8-17H2,1-5H3;2*1H4/t18-,19+,21+,22-,23+,24+,25+,26+,27+,28+,29-;;/m1../s1.

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

(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-ethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane];methane has a molecular weight of 474.77 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-ethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane];methane is sourced from PubChem (CID 156599530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).