(4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane

C16H22O3S — CID 10517908

IUPAC(4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@H]1C[C@H](CS(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C16H22O3S/c1-4-8-13-11-14(19-16(2,3)18-13)12-20(17)15-9-6-5-7-10-15/h4-7,9-10,13-14H,1,8,11-12H2,2-3H3/t13-,14+,20?/m0/s1
InChIKeyNVCDQCHJURLYLX-IODPJOFQSA-N
MW294.42 g/mol
LogP3.28
Rot. Bonds5

About (4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane

(4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane (PubChem CID 10517908) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is (4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane
PubChem CID10517908
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name(4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@H]1C[C@H](CS(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C16H22O3S/c1-4-8-13-11-14(19-16(2,3)18-13)12-20(17)15-9-6-5-7-10-15/h4-7,9-10,13-14H,1,8,11-12H2,2-3H3/t13-,14+,20?/m0/s1
InChIKeyNVCDQCHJURLYLX-IODPJOFQSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane
CID 100924241
(2S)-2-(benzenesulfinylmethyl)oxirane
CID 130493494
methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate
CID 100993064
4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol
CID 134831692
2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile
CID 10867228
2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
CID 101359920
(4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane
CID 11210361
(4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane
CID 118085888
4-(benzenesulfinylmethyl)-1,3-dioxolane-2-carbaldehyde
CID 174760212
(4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one
CID 122388225
[(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate
CID 15197336
(4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 42600180

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane?
The IUPAC name of (4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane (CID 10517908) is (4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for (4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane?
The canonical SMILES for (4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane is C=CC[C@H]1C[C@H](CS(=O)c2ccccc2)OC(C)(C)O1.
What is the InChIKey of (4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane?
The InChIKey is NVCDQCHJURLYLX-IODPJOFQSA-N. The full InChI is InChI=1S/C16H22O3S/c1-4-8-13-11-14(19-16(2,3)18-13)12-20(17)15-9-6-5-7-10-15/h4-7,9-10,13-14H,1,8,11-12H2,2-3H3/t13-,14+,20?/m0/s1.
What are the key properties of (4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane?
(4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane has a molecular weight of 294.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 10517908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).