(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol

C23H34O3S2 — CID 134865077

IUPAC(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol
SMILESC=CC[C@H](O)C[C@H](CC1(/C=C/c2ccccc2)SCCCS1)OC(C)OCC
InChIInChI=1S/C23H34O3S2/c1-4-10-21(24)17-22(26-19(3)25-5-2)18-23(27-15-9-16-28-23)14-13-20-11-7-6-8-12-20/h4,6-8,11-14,19,21-22,24H,1,5,9-10,15-18H2,2-3H3/b14-13+/t19?,21-,22+/m0/s1
InChIKeyOXAXTHQRBUNLQD-GQKVNQKWSA-N
MW422.66 g/mol
LogP5.75
Rot. Bonds12

About (4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol

(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol (PubChem CID 134865077) has the molecular formula C23H34O3S2 and a molecular weight of 422.66 g/mol. Its IUPAC name is (4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol.

Molecular Properties

Compound Name(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol
PubChem CID134865077
Molecular FormulaC23H34O3S2
Molecular Weight422.66 g/mol
Exact Mass422.19
IUPAC Name(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol
SMILESC=CC[C@H](O)C[C@H](CC1(/C=C/c2ccccc2)SCCCS1)OC(C)OCC
InChIInChI=1S/C23H34O3S2/c1-4-10-21(24)17-22(26-19(3)25-5-2)18-23(27-15-9-16-28-23)14-13-20-11-7-6-8-12-20/h4,6-8,11-14,19,21-22,24H,1,5,9-10,15-18H2,2-3H3/b14-13+/t19?,21-,22+/m0/s1
InChIKeyOXAXTHQRBUNLQD-GQKVNQKWSA-N
XLogP5.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 25178781
2-Methyl-6-[[3,4,5-trihydroxy-6-(3-phenylpropylsulfanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 44375310
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588353
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588382
[(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate
CID 11518555
(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol
CID 11677043
6-(Benzylthio)-D-idose
CID 91820741
2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane
CID 102052727
(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol
CID 146018140
O-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl] benzylsulfanylmethanethioate
CID 302239
2-Butanol, 4-benzyloxy-1-(1,3-dithian-2-yl)-3-(1-ethoxyethoxy)-
CID 561578
4-Benzyloxy-3-(1-methoxyethoxy)-1-(2-methyl[1,3]dithian-2-yl)butan-2-ol
CID 562623

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol?
The IUPAC name of (4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol (CID 134865077) is (4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol.
What is the SMILES notation for (4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol?
The canonical SMILES for (4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol is C=CC[C@H](O)C[C@H](CC1(/C=C/c2ccccc2)SCCCS1)OC(C)OCC.
What is the InChIKey of (4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol?
The InChIKey is OXAXTHQRBUNLQD-GQKVNQKWSA-N. The full InChI is InChI=1S/C23H34O3S2/c1-4-10-21(24)17-22(26-19(3)25-5-2)18-23(27-15-9-16-28-23)14-13-20-11-7-6-8-12-20/h4,6-8,11-14,19,21-22,24H,1,5,9-10,15-18H2,2-3H3/b14-13+/t19?,21-,22+/m0/s1.
What are the key properties of (4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol?
(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol has a molecular weight of 422.66 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol is sourced from PubChem (CID 134865077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).