(2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid

C18H28O7 — CID 146018813

IUPAC(2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@@H](OCC=C)C(OC(C)C)O[C@@H]1C(=O)O
InChIInChI=1S/C18H28O7/c1-6-9-21-13-14(22-10-7-2)16(23-11-8-3)18(24-12(4)5)25-15(13)17(19)20/h6-8,12-16,18H,1-3,9-11H2,4-5H3,(H,19,20)/t13-,14-,15-,16+,18?/m0/s1
InChIKeyKMJMQHZJDWPAOO-RDEFKLACSA-N
MW356.42 g/mol
LogP1.93
Rot. Bonds12

About (2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid

(2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid (PubChem CID 146018813) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid
PubChem CID146018813
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name(2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@@H](OCC=C)C(OC(C)C)O[C@@H]1C(=O)O
InChIInChI=1S/C18H28O7/c1-6-9-21-13-14(22-10-7-2)16(23-11-8-3)18(24-12(4)5)25-15(13)17(19)20/h6-8,12-16,18H,1-3,9-11H2,4-5H3,(H,19,20)/t13-,14-,15-,16+,18?/m0/s1
InChIKeyKMJMQHZJDWPAOO-RDEFKLACSA-N
XLogP1.93
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid (CID 146018813) is (2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid is C=CCO[C@H]1[C@H](OCC=C)[C@@H](OCC=C)C(OC(C)C)O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid?
The InChIKey is KMJMQHZJDWPAOO-RDEFKLACSA-N. The full InChI is InChI=1S/C18H28O7/c1-6-9-21-13-14(22-10-7-2)16(23-11-8-3)18(24-12(4)5)25-15(13)17(19)20/h6-8,12-16,18H,1-3,9-11H2,4-5H3,(H,19,20)/t13-,14-,15-,16+,18?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 1.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-propan-2-yloxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 146018813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).