(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane

C19H26O4S — CID 134936782

IUPAC(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
SMILESC=C[C@@H]([C@@H]1CC(CSc2ccccc2)OCO1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C19H26O4S/c1-4-16(18-11-22-19(2,3)23-18)17-10-14(20-13-21-17)12-24-15-8-6-5-7-9-15/h4-9,14,16-18H,1,10-13H2,2-3H3/t14?,16-,17-,18-/m0/s1
InChIKeyBEECKIBMNZULKS-ZWBPCXSVSA-N
MW350.48 g/mol
LogP3.86
Rot. Bonds6

About (4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane

(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane (PubChem CID 134936782) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is (4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane.

Molecular Properties

Compound Name(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
PubChem CID134936782
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
SMILESC=C[C@@H]([C@@H]1CC(CSc2ccccc2)OCO1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C19H26O4S/c1-4-16(18-11-22-19(2,3)23-18)17-10-14(20-13-21-17)12-24-15-8-6-5-7-9-15/h4-9,14,16-18H,1,10-13H2,2-3H3/t14?,16-,17-,18-/m0/s1
InChIKeyBEECKIBMNZULKS-ZWBPCXSVSA-N
XLogP3.86
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane
CID 101488085
(4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10555811
(1S,2R)-N,N-dibenzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-amine
CID 102426126
(1S)-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]ethanol
CID 70485072
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 68893526
(2R)-N-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 90138229
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428079
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
CID 101024514
(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
CID 101024516
(1S,2S)-2-[[2-[[(1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]methyl]phenyl]methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 102376072

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane?
The IUPAC name of (4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane (CID 134936782) is (4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane.
What is the SMILES notation for (4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane?
The canonical SMILES for (4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane is C=C[C@@H]([C@@H]1CC(CSc2ccccc2)OCO1)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane?
The InChIKey is BEECKIBMNZULKS-ZWBPCXSVSA-N. The full InChI is InChI=1S/C19H26O4S/c1-4-16(18-11-22-19(2,3)23-18)17-10-14(20-13-21-17)12-24-15-8-6-5-7-9-15/h4-9,14,16-18H,1,10-13H2,2-3H3/t14?,16-,17-,18-/m0/s1.
What are the key properties of (4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane?
(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane has a molecular weight of 350.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane is sourced from PubChem (CID 134936782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).