3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol

C19H30O4S2 — CID 562623

IUPAC3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol
SMILESCOC(C)OC(COCc1ccccc1)C(O)CC1(C)SCCCS1
InChIInChI=1S/C19H30O4S2/c1-15(21-3)23-18(14-22-13-16-8-5-4-6-9-16)17(20)12-19(2)24-10-7-11-25-19/h4-6,8-9,15,17-18,20H,7,10-14H2,1-3H3
InChIKeyBRAPPJDXLPDPHB-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.92
Rot. Bonds10

About 3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol

3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol (PubChem CID 562623) has the molecular formula C19H30O4S2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol.

Molecular Properties

Compound Name3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol
PubChem CID562623
Molecular FormulaC19H30O4S2
Molecular Weight386.58 g/mol
Exact Mass386.16
IUPAC Name3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol
SMILESCOC(C)OC(COCc1ccccc1)C(O)CC1(C)SCCCS1
InChIInChI=1S/C19H30O4S2/c1-15(21-3)23-18(14-22-13-16-8-5-4-6-9-16)17(20)12-19(2)24-10-7-11-25-19/h4-6,8-9,15,17-18,20H,7,10-14H2,1-3H3
InChIKeyBRAPPJDXLPDPHB-UHFFFAOYSA-N
XLogP3.92
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(+)-(2S,3R,E)-2-Benzyloxy-7,7-dimethoxy-hept-4-en-3-ol
CID 24747716
(+)-(2S,3S,Z)-2-Benzyloxy-7,7-dimethoxy-hept-4-en-3-ol
CID 24747718
(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588352
2-Phenylmethoxyoxane-3,4,5-triol
CID 220191
Benzyl-beta-D-xyloside
CID 151522
Benzyl alpha-D-xylopyranoside
CID 11230194
(-)-(2R,3S,Z)-2-Benzyloxy-7,7-dimethoxy-hept-4-en-3-ol
CID 24747719
(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 25178781
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588353
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5R,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101442
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101443
(2S,3S,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 3246011

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol?
The IUPAC name of 3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol (CID 562623) is 3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol.
What is the SMILES notation for 3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol?
The canonical SMILES for 3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol is COC(C)OC(COCc1ccccc1)C(O)CC1(C)SCCCS1.
What is the InChIKey of 3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol?
The InChIKey is BRAPPJDXLPDPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4S2/c1-15(21-3)23-18(14-22-13-16-8-5-4-6-9-16)17(20)12-19(2)24-10-7-11-25-19/h4-6,8-9,15,17-18,20H,7,10-14H2,1-3H3.
What are the key properties of 3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol?
3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol has a molecular weight of 386.58 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyethoxy)-1-(2-methyl-1,3-dithian-2-yl)-4-phenylmethoxybutan-2-ol is sourced from PubChem (CID 562623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).