sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate

C21H37NaO12S — CID 45267619

IUPACsodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
SMILESCCCCCC(=O)OCC(COC(=O)CCCCC)O[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C21H38O12S.Na/c1-3-5-7-9-16(22)30-11-14(12-31-17(23)10-8-6-4-2)32-21-20(26)19(25)18(24)15(33-21)13-34(27,28)29;/h14-15,18-21,24-26H,3-13H2,1-2H3,(H,27,28,29);/q;+1/p-1/t15-,18-,19+,20-,21-;/m1./s1
InChIKeyUYAFNWOHUSIMSM-VPMJRETHSA-M
MW536.57 g/mol
LogP-3.02
Rot. Bonds16

About sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate

sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate (PubChem CID 45267619) has the molecular formula C21H37NaO12S and a molecular weight of 536.57 g/mol. Its IUPAC name is sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate.

Molecular Properties

Compound Namesodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
PubChem CID45267619
Molecular FormulaC21H37NaO12S
Molecular Weight536.57 g/mol
Exact Mass536.19
IUPAC Namesodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
SMILESCCCCCC(=O)OCC(COC(=O)CCCCC)O[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C21H38O12S.Na/c1-3-5-7-9-16(22)30-11-14(12-31-17(23)10-8-6-4-2)32-21-20(26)19(25)18(24)15(33-21)13-34(27,28)29;/h14-15,18-21,24-26H,3-13H2,1-2H3,(H,27,28,29);/q;+1/p-1/t15-,18-,19+,20-,21-;/m1./s1
InChIKeyUYAFNWOHUSIMSM-VPMJRETHSA-M
XLogP-3.02
TPSA188.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 5-3.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?
The IUPAC name of sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate (CID 45267619) is sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate.
What is the SMILES notation for sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?
The canonical SMILES for sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate is CCCCCC(=O)OCC(COC(=O)CCCCC)O[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+].
What is the InChIKey of sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?
The InChIKey is UYAFNWOHUSIMSM-VPMJRETHSA-M. The full InChI is InChI=1S/C21H38O12S.Na/c1-3-5-7-9-16(22)30-11-14(12-31-17(23)10-8-6-4-2)32-21-20(26)19(25)18(24)15(33-21)13-34(27,28)29;/h14-15,18-21,24-26H,3-13H2,1-2H3,(H,27,28,29);/q;+1/p-1/t15-,18-,19+,20-,21-;/m1./s1.
What are the key properties of sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?
sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate has a molecular weight of 536.57 g/mol, XLogP of -3.02, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate is sourced from PubChem (CID 45267619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).