(2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol

C27H44O4 — CID 24884117

About (2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol

(2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol (PubChem CID 24884117) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol.

Molecular Properties

• Compound Name: (2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
• PubChem CID: 24884117
• Molecular Formula: C27H44O4
• Molecular Weight: 432.65 g/mol
• Exact Mass: 432.32
• IUPAC Name: (2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
• SMILES: CC1C2C(C[C@H]3C4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4CC[C@]23C)O[C@]12CC[C@@H](C)CO2
• InChI: InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16?,17+,18?,19?,20+,21-,22-,23?,24?,25+,26+,27-/m1/s1
• InChIKey: FWCXELAAYFYCSR-GPVKVAEOSA-N
• XLogP: 4.76
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol?

The IUPAC name of (2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol (CID 24884117) is (2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol.

What is the SMILES notation for (2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol?

The canonical SMILES for (2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol is CC1C2C(C[C@H]3C4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4CC[C@]23C)O[C@]12CC[C@@H](C)CO2.

What is the InChIKey of (2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol?

The InChIKey is FWCXELAAYFYCSR-GPVKVAEOSA-N. The full InChI is InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16?,17+,18?,19?,20+,21-,22-,23?,24?,25+,26+,27-/m1/s1.

What are the key properties of (2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol?

(2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol has a molecular weight of 432.65 g/mol, XLogP of 4.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol is sourced from PubChem (CID 24884117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).