2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol

C26H46O7S — CID 70624262

IUPAC2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol
SMILESCCCCC(C)(C)CC=C(OC1CCCCO1)[C@H]1[C@@H](CCO)S(=O)(=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C26H46O7S/c1-4-5-14-26(2,3)15-12-20(32-23-10-6-8-17-30-23)25-21(33-24-11-7-9-18-31-24)19-34(28,29)22(25)13-16-27/h12,21-25,27H,4-11,13-19H2,1-3H3/t21-,22-,23?,24?,25-/m1/s1
InChIKeyVBYDIJYTISLPFL-JDPIBSFWSA-N
MW502.71 g/mol
LogP4.73
Rot. Bonds12

About 2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol

2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol (PubChem CID 70624262) has the molecular formula C26H46O7S and a molecular weight of 502.71 g/mol. Its IUPAC name is 2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol
PubChem CID70624262
Molecular FormulaC26H46O7S
Molecular Weight502.71 g/mol
Exact Mass502.30
IUPAC Name2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol
SMILESCCCCC(C)(C)CC=C(OC1CCCCO1)[C@H]1[C@@H](CCO)S(=O)(=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C26H46O7S/c1-4-5-14-26(2,3)15-12-20(32-23-10-6-8-17-30-23)25-21(33-24-11-7-9-18-31-24)19-34(28,29)22(25)13-16-27/h12,21-25,27H,4-11,13-19H2,1-3H3/t21-,22-,23?,24?,25-/m1/s1
InChIKeyVBYDIJYTISLPFL-JDPIBSFWSA-N
XLogP4.73
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.71
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]acetaldehyde
CID 88809022
2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde
CID 56976996
methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate
CID 88809047
2-(2,2-dimethylhexoxy)oxane;ethane
CID 142212056
hexadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 70568383
(Z)-heptadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 86737423
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717
(3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70558780
4,4-difluoro-1-[2-(oxan-2-yloxy)cyclopentyl]octan-3-ol
CID 173153155
[(1S,2S)-2-[(2R)-oxan-2-yl]oxycyclopentyl]methanol
CID 98113125
(3aS,4S,5R,6aR)-4-[(E)-4-(4-methoxyphenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67931768
2-[(E)-1-iodo-5,5-dimethyloct-1-enoxy]oxane
CID 88618382

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol?
The IUPAC name of 2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol (CID 70624262) is 2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol.
What is the SMILES notation for 2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol?
The canonical SMILES for 2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol is CCCCC(C)(C)CC=C(OC1CCCCO1)[C@H]1[C@@H](CCO)S(=O)(=O)C[C@H]1OC1CCCCO1.
What is the InChIKey of 2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol?
The InChIKey is VBYDIJYTISLPFL-JDPIBSFWSA-N. The full InChI is InChI=1S/C26H46O7S/c1-4-5-14-26(2,3)15-12-20(32-23-10-6-8-17-30-23)25-21(33-24-11-7-9-18-31-24)19-34(28,29)22(25)13-16-27/h12,21-25,27H,4-11,13-19H2,1-3H3/t21-,22-,23?,24?,25-/m1/s1.
What are the key properties of 2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol?
2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol has a molecular weight of 502.71 g/mol, XLogP of 4.73, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol is sourced from PubChem (CID 70624262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).