(1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol

C31H58O6 — CID 58429861

IUPAC(1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol
SMILESCCCCCCCCCCCC/C=C\[C@H]1OC(C)(C)O[C@H]1[C@@H](O)COC1OC(COC)C(C)C(C)C1C
InChIInChI=1S/C31H58O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-27-29(37-31(5,6)36-27)26(32)21-34-30-25(4)23(2)24(3)28(35-30)22-33-7/h19-20,23-30,32H,8-18,21-22H2,1-7H3/b20-19-/t23?,24?,25?,26-,27+,28?,29-,30?/m0/s1
InChIKeyVKNCEESEJFRXPL-UDAKFZTQSA-N
MW526.80 g/mol
LogP7.03
Rot. Bonds18

About (1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol

(1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol (PubChem CID 58429861) has the molecular formula C31H58O6 and a molecular weight of 526.80 g/mol. Its IUPAC name is (1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol.

Molecular Properties

Compound Name(1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol
PubChem CID58429861
Molecular FormulaC31H58O6
Molecular Weight526.80 g/mol
Exact Mass526.42
IUPAC Name(1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol
SMILESCCCCCCCCCCCC/C=C\[C@H]1OC(C)(C)O[C@H]1[C@@H](O)COC1OC(COC)C(C)C(C)C1C
InChIInChI=1S/C31H58O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-27-29(37-31(5,6)36-27)26(32)21-34-30-25(4)23(2)24(3)28(35-30)22-33-7/h19-20,23-30,32H,8-18,21-22H2,1-7H3/b20-19-/t23?,24?,25?,26-,27+,28?,29-,30?/m0/s1
InChIKeyVKNCEESEJFRXPL-UDAKFZTQSA-N
XLogP7.03
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.80
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol?
The IUPAC name of (1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol (CID 58429861) is (1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol.
What is the SMILES notation for (1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol?
The canonical SMILES for (1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol is CCCCCCCCCCCC/C=C\[C@H]1OC(C)(C)O[C@H]1[C@@H](O)COC1OC(COC)C(C)C(C)C1C.
What is the InChIKey of (1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol?
The InChIKey is VKNCEESEJFRXPL-UDAKFZTQSA-N. The full InChI is InChI=1S/C31H58O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-27-29(37-31(5,6)36-27)26(32)21-34-30-25(4)23(2)24(3)28(35-30)22-33-7/h19-20,23-30,32H,8-18,21-22H2,1-7H3/b20-19-/t23?,24?,25?,26-,27+,28?,29-,30?/m0/s1.
What are the key properties of (1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol?
(1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol has a molecular weight of 526.80 g/mol, XLogP of 7.03, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol is sourced from PubChem (CID 58429861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).