(1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane]

C27H42O3 — CID 137446039

About (1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane]

(1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane] (PubChem CID 137446039) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane].

Molecular Properties

• Compound Name: (1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane]
• PubChem CID: 137446039
• Molecular Formula: C27H42O3
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.31
• IUPAC Name: (1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane]
• SMILES: CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H]5O[C@@]56CCCC[C@]6(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C27H42O3/c1-16-7-12-27(28-15-16)17(2)23-21(29-27)14-20-18-13-22-26(30-22)10-6-5-9-25(26,4)19(18)8-11-24(20,23)3/h16-23H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21-,22-,23-,24-,25+,26-,27+/m0/s1
• InChIKey: AZDBDDHJMBLAKK-LGKFUYQZSA-N
• XLogP: 5.95
• TPSA: 30.99 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane]?

The IUPAC name of (1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane] (CID 137446039) is (1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane].

What is the SMILES notation for (1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane]?

The canonical SMILES for (1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane] is CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H]5O[C@@]56CCCC[C@]6(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane]?

The InChIKey is AZDBDDHJMBLAKK-LGKFUYQZSA-N. The full InChI is InChI=1S/C27H42O3/c1-16-7-12-27(28-15-16)17(2)23-21(29-27)14-20-18-13-22-26(30-22)10-6-5-9-25(26,4)19(18)8-11-24(20,23)3/h16-23H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21-,22-,23-,24-,25+,26-,27+/m0/s1.

What are the key properties of (1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane]?

(1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane] has a molecular weight of 414.63 g/mol, XLogP of 5.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,6R,7S,8R,9S,12S,13R,18R,20S)-5',7,9,13-tetramethylspiro[5,19-dioxahexacyclo[10.9.0.02,9.04,8.013,18.018,20]henicosane-6,2'-oxane] is sourced from PubChem (CID 137446039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).