[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol

C26H46O6 — CID 10695042

IUPAC[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
SMILESCCCCCCC1(CCCCCC/C=C\[C@@H]2OC(C)(C)O[C@H]2[C@@H]2O[C@@]2(C)CO)OCCO1
InChIInChI=1S/C26H46O6/c1-5-6-7-13-16-26(28-18-19-29-26)17-14-11-9-8-10-12-15-21-22(31-24(2,3)30-21)23-25(4,20-27)32-23/h12,15,21-23,27H,5-11,13-14,16-20H2,1-4H3/b15-12-/t21-,22+,23-,25-/m0/s1
InChIKeyXFNYZVGXNKVFHE-LNROBFMDSA-N
MW454.65 g/mol
LogP5.27
Rot. Bonds15

About [(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol

[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol (PubChem CID 10695042) has the molecular formula C26H46O6 and a molecular weight of 454.65 g/mol. Its IUPAC name is [(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
PubChem CID10695042
Molecular FormulaC26H46O6
Molecular Weight454.65 g/mol
Exact Mass454.33
IUPAC Name[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
SMILESCCCCCCC1(CCCCCC/C=C\[C@@H]2OC(C)(C)O[C@H]2[C@@H]2O[C@@]2(C)CO)OCCO1
InChIInChI=1S/C26H46O6/c1-5-6-7-13-16-26(28-18-19-29-26)17-14-11-9-8-10-12-15-21-22(31-24(2,3)30-21)23-25(4,20-27)32-23/h12,15,21-23,27H,5-11,13-14,16-20H2,1-4H3/b15-12-/t21-,22+,23-,25-/m0/s1
InChIKeyXFNYZVGXNKVFHE-LNROBFMDSA-N
XLogP5.27
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 55.27
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol (CID 10695042) is [(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol is CCCCCCC1(CCCCCC/C=C\[C@@H]2OC(C)(C)O[C@H]2[C@@H]2O[C@@]2(C)CO)OCCO1.
What is the InChIKey of [(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol?
The InChIKey is XFNYZVGXNKVFHE-LNROBFMDSA-N. The full InChI is InChI=1S/C26H46O6/c1-5-6-7-13-16-26(28-18-19-29-26)17-14-11-9-8-10-12-15-21-22(31-24(2,3)30-21)23-25(4,20-27)32-23/h12,15,21-23,27H,5-11,13-14,16-20H2,1-4H3/b15-12-/t21-,22+,23-,25-/m0/s1.
What are the key properties of [(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol?
[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol has a molecular weight of 454.65 g/mol, XLogP of 5.27, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol is sourced from PubChem (CID 10695042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).