(1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione

C21H36O7 — CID 44631436

IUPAC(1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]2O[C@](C)(C[C@]2(C)O)C(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C21H36O7/c1-8-14-10(2)15(22)11(3)17(24)21(7)9-20(6,26)18(28-21)12(4)16(23)13(5)19(25)27-14/h10-16,18,22-23,26H,8-9H2,1-7H3/t10-,11+,12-,13+,14+,15-,16-,18+,20-,21+/m0/s1
InChIKeyXFNHIMPGVVXAIY-MELDDIDPSA-N
MW400.51 g/mol
LogP1.46
Rot. Bonds1

About (1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione

(1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione (PubChem CID 44631436) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is (1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione.

Molecular Properties

Compound Name(1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione
PubChem CID44631436
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name(1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]2O[C@](C)(C[C@]2(C)O)C(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C21H36O7/c1-8-14-10(2)15(22)11(3)17(24)21(7)9-20(6,26)18(28-21)12(4)16(23)13(5)19(25)27-14/h10-16,18,22-23,26H,8-9H2,1-7H3/t10-,11+,12-,13+,14+,15-,16-,18+,20-,21+/m0/s1
InChIKeyXFNHIMPGVVXAIY-MELDDIDPSA-N
XLogP1.46
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione?
The IUPAC name of (1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione (CID 44631436) is (1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione.
What is the SMILES notation for (1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione?
The canonical SMILES for (1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]2O[C@](C)(C[C@]2(C)O)C(=O)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione?
The InChIKey is XFNHIMPGVVXAIY-MELDDIDPSA-N. The full InChI is InChI=1S/C21H36O7/c1-8-14-10(2)15(22)11(3)17(24)21(7)9-20(6,26)18(28-21)12(4)16(23)13(5)19(25)27-14/h10-16,18,22-23,26H,8-9H2,1-7H3/t10-,11+,12-,13+,14+,15-,16-,18+,20-,21+/m0/s1.
What are the key properties of (1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione?
(1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione has a molecular weight of 400.51 g/mol, XLogP of 1.46, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,7R,8R,9S,10R,12R,14S)-7-ethyl-3,9,14-trihydroxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-5,11-dione is sourced from PubChem (CID 44631436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).