(2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one

C30H57O10+ — CID 134971289

IUPAC(2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one
SMILESCC(C)O[C@H]([C@@H](C)C[C@H]1C[OH+]C(C)(C)O1)[C@H](O)C(C)(O)CC(=O)[C@@H](O)[C@H](OC(C)C)[C@@H](C)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C30H56O10/c1-17(2)37-25(19(5)12-21-15-35-28(7,8)39-21)24(32)23(31)14-30(11,34)27(33)26(38-18(3)4)20(6)13-22-16-36-29(9,10)40-22/h17-22,24-27,32-34H,12-16H2,1-11H3/p+1/t19-,20-,21-,22-,24+,25+,26+,27-,30?/m0/s1
InChIKeyCQNJDNKYVJZTHO-WLGBDLOFSA-O
MW577.78 g/mol
LogP2.87
Rot. Bonds16

About (2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one

(2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one (PubChem CID 134971289) has the molecular formula C30H57O10+ and a molecular weight of 577.78 g/mol. Its IUPAC name is (2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one.

Molecular Properties

Compound Name(2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one
PubChem CID134971289
Molecular FormulaC30H57O10+
Molecular Weight577.78 g/mol
Exact Mass577.39
IUPAC Name(2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one
SMILESCC(C)O[C@H]([C@@H](C)C[C@H]1C[OH+]C(C)(C)O1)[C@H](O)C(C)(O)CC(=O)[C@@H](O)[C@H](OC(C)C)[C@@H](C)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C30H56O10/c1-17(2)37-25(19(5)12-21-15-35-28(7,8)39-21)24(32)23(31)14-30(11,34)27(33)26(38-18(3)4)20(6)13-22-16-36-29(9,10)40-22/h17-22,24-27,32-34H,12-16H2,1-11H3/p+1/t19-,20-,21-,22-,24+,25+,26+,27-,30?/m0/s1
InChIKeyCQNJDNKYVJZTHO-WLGBDLOFSA-O
XLogP2.87
TPSA136.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.78
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze (2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one?
The IUPAC name of (2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one (CID 134971289) is (2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one.
What is the SMILES notation for (2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one?
The canonical SMILES for (2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one is CC(C)O[C@H]([C@@H](C)C[C@H]1C[OH+]C(C)(C)O1)[C@H](O)C(C)(O)CC(=O)[C@@H](O)[C@H](OC(C)C)[C@@H](C)C[C@H]1COC(C)(C)O1.
What is the InChIKey of (2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one?
The InChIKey is CQNJDNKYVJZTHO-WLGBDLOFSA-O. The full InChI is InChI=1S/C30H56O10/c1-17(2)37-25(19(5)12-21-15-35-28(7,8)39-21)24(32)23(31)14-30(11,34)27(33)26(38-18(3)4)20(6)13-22-16-36-29(9,10)40-22/h17-22,24-27,32-34H,12-16H2,1-11H3/p+1/t19-,20-,21-,22-,24+,25+,26+,27-,30?/m0/s1.
What are the key properties of (2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one?
(2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one has a molecular weight of 577.78 g/mol, XLogP of 2.87, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one is sourced from PubChem (CID 134971289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).