[(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate

C23H40O8 — CID 70267686

IUPAC[(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate
SMILESC=C(CCCC(C)CCCC(C)CCCC(C)C)C1O[C@H](OC(=O)O)[C@@H](OC(=O)O)O1
InChIInChI=1S/C23H40O8/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19-28-20(30-22(24)25)21(29-19)31-23(26)27/h15-17,19-21H,5-14H2,1-4H3,(H,24,25)(H,26,27)/t16?,17?,20-,21-/m1/s1
InChIKeyBBSIVXFHNIKNOP-XRUXWCASSA-N
MW444.57 g/mol
LogP6.40
Rot. Bonds15

About [(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate

[(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate (PubChem CID 70267686) has the molecular formula C23H40O8 and a molecular weight of 444.57 g/mol. Its IUPAC name is [(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate
PubChem CID70267686
Molecular FormulaC23H40O8
Molecular Weight444.57 g/mol
Exact Mass444.27
IUPAC Name[(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate
SMILESC=C(CCCC(C)CCCC(C)CCCC(C)C)C1O[C@H](OC(=O)O)[C@@H](OC(=O)O)O1
InChIInChI=1S/C23H40O8/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19-28-20(30-22(24)25)21(29-19)31-23(26)27/h15-17,19-21H,5-14H2,1-4H3,(H,24,25)(H,26,27)/t16?,17?,20-,21-/m1/s1
InChIKeyBBSIVXFHNIKNOP-XRUXWCASSA-N
XLogP6.40
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.40
H-Bond Donors ≤ 52
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 [(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate?
The IUPAC name of [(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate (CID 70267686) is [(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate.
What is the SMILES notation for [(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate?
The canonical SMILES for [(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate is C=C(CCCC(C)CCCC(C)CCCC(C)C)C1O[C@H](OC(=O)O)[C@@H](OC(=O)O)O1.
What is the InChIKey of [(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate?
The InChIKey is BBSIVXFHNIKNOP-XRUXWCASSA-N. The full InChI is InChI=1S/C23H40O8/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19-28-20(30-22(24)25)21(29-19)31-23(26)27/h15-17,19-21H,5-14H2,1-4H3,(H,24,25)(H,26,27)/t16?,17?,20-,21-/m1/s1.
What are the key properties of [(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate?
[(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate has a molecular weight of 444.57 g/mol, XLogP of 6.40, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-carboxyoxy-2-(6,10,14-trimethylpentadec-1-en-2-yl)-1,3-dioxolan-4-yl] hydrogen carbonate is sourced from PubChem (CID 70267686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).