(1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol

C27H44O4 — CID 162914486

About (1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol

(1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol (PubChem CID 162914486) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol.

Molecular Properties

• Compound Name: (1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol
• PubChem CID: 162914486
• Molecular Formula: C27H44O4
• Molecular Weight: 432.65 g/mol
• Exact Mass: 432.32
• IUPAC Name: (1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol
• SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@](C)(O)CO2
• InChI: InChI=1S/C27H44O4/c1-16-23-22(31-27(16)12-11-24(2,29)15-30-27)14-21-19-6-5-17-13-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h16-23,28-29H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
• InChIKey: DONLQZCYNNQRBN-AQTFDDKESA-N
• XLogP: 4.91
• 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	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol?

The IUPAC name of (1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol (CID 162914486) is (1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol.

What is the SMILES notation for (1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol?

The canonical SMILES for (1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol is C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@](C)(O)CO2.

What is the InChIKey of (1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol?

The InChIKey is DONLQZCYNNQRBN-AQTFDDKESA-N. The full InChI is InChI=1S/C27H44O4/c1-16-23-22(31-27(16)12-11-24(2,29)15-30-27)14-21-19-6-5-17-13-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h16-23,28-29H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1.

What are the key properties of (1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol?

(1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol has a molecular weight of 432.65 g/mol, XLogP of 4.91, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol is sourced from PubChem (CID 162914486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).