(1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol

C19H38O5S — CID 101439980

IUPAC(1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
SMILESCCCCCCCC1([C@H](O)[C@@H](C)[C@@H](O)CS(=O)C(C)(C)C)OCCO1
InChIInChI=1S/C19H38O5S/c1-6-7-8-9-10-11-19(23-12-13-24-19)17(21)15(2)16(20)14-25(22)18(3,4)5/h15-17,20-21H,6-14H2,1-5H3/t15-,16-,17+,25?/m0/s1
InChIKeyDBOJYFCXZROZAC-SSYKDEPCSA-N
MW378.58 g/mol
LogP3.00
Rot. Bonds11

About (1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol

(1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol (PubChem CID 101439980) has the molecular formula C19H38O5S and a molecular weight of 378.58 g/mol. Its IUPAC name is (1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol.

Molecular Properties

Compound Name(1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
PubChem CID101439980
Molecular FormulaC19H38O5S
Molecular Weight378.58 g/mol
Exact Mass378.24
IUPAC Name(1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
SMILESCCCCCCCC1([C@H](O)[C@@H](C)[C@@H](O)CS(=O)C(C)(C)C)OCCO1
InChIInChI=1S/C19H38O5S/c1-6-7-8-9-10-11-19(23-12-13-24-19)17(21)15(2)16(20)14-25(22)18(3,4)5/h15-17,20-21H,6-14H2,1-5H3/t15-,16-,17+,25?/m0/s1
InChIKeyDBOJYFCXZROZAC-SSYKDEPCSA-N
XLogP3.00
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-[(5R)-5-[(2R)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 134874881
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 134937582
(2R,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol
CID 139039147
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 10388120
(1R,2R,3S)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 102178523
(1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol
CID 134350721
(1R,2R,3R)-4-[(R)-tert-butylsulfinyl]-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 11617799
(1R,2R,3S)-4-[(R)-tert-butylsulfinyl]-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 11653743
(4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane
CID 11654644
(2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol
CID 23649546
(1R,2R,3R)-4-[(R)-tert-butylsulfinyl]-2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)butane-1,3-diol
CID 44234867

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol?
The IUPAC name of (1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol (CID 101439980) is (1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol.
What is the SMILES notation for (1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol?
The canonical SMILES for (1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol is CCCCCCCC1([C@H](O)[C@@H](C)[C@@H](O)CS(=O)C(C)(C)C)OCCO1.
What is the InChIKey of (1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol?
The InChIKey is DBOJYFCXZROZAC-SSYKDEPCSA-N. The full InChI is InChI=1S/C19H38O5S/c1-6-7-8-9-10-11-19(23-12-13-24-19)17(21)15(2)16(20)14-25(22)18(3,4)5/h15-17,20-21H,6-14H2,1-5H3/t15-,16-,17+,25?/m0/s1.
What are the key properties of (1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol?
(1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol has a molecular weight of 378.58 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol is sourced from PubChem (CID 101439980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).