(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane

C22H42O2S2 — CID 11761237

IUPAC(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane
SMILESCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1CCCCCC1SCCCS1
InChIInChI=1S/C22H42O2S2/c1-4-5-6-7-8-10-14-19-20(24-22(2,3)23-19)15-11-9-12-16-21-25-17-13-18-26-21/h19-21H,4-18H2,1-3H3/t19-,20+/m0/s1
InChIKeyRVXAWPCPBUCYFS-VQTJNVASSA-N
MW402.71 g/mol
LogP7.40
Rot. Bonds13

About (4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane

(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane (PubChem CID 11761237) has the molecular formula C22H42O2S2 and a molecular weight of 402.71 g/mol. Its IUPAC name is (4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane
PubChem CID11761237
Molecular FormulaC22H42O2S2
Molecular Weight402.71 g/mol
Exact Mass402.26
IUPAC Name(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane
SMILESCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1CCCCCC1SCCCS1
InChIInChI=1S/C22H42O2S2/c1-4-5-6-7-8-10-14-19-20(24-22(2,3)23-19)15-11-9-12-16-21-25-17-13-18-26-21/h19-21H,4-18H2,1-3H3/t19-,20+/m0/s1
InChIKeyRVXAWPCPBUCYFS-VQTJNVASSA-N
XLogP7.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane with MolForge

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Related Compounds

2-nonyl-1,3-dithiane
CID 577314
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane
CID 3335424
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
2-[3-(1,3-dithian-2-yl)propyl]-1,3-dithiane
CID 11196758
(4R,5R)-4-decyl-5-ethynyl-2,2-dimethyl-1,3-dioxolane
CID 10967466
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
2-tetradecyl-1,3,5-trithiane
CID 154127290
2-(5-chloropentyl)-1,3-dithiane
CID 134895148
(4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11119906

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane (CID 11761237) is (4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane is CCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1CCCCCC1SCCCS1.
What is the InChIKey of (4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane?
The InChIKey is RVXAWPCPBUCYFS-VQTJNVASSA-N. The full InChI is InChI=1S/C22H42O2S2/c1-4-5-6-7-8-10-14-19-20(24-22(2,3)23-19)15-11-9-12-16-21-25-17-13-18-26-21/h19-21H,4-18H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane?
(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane has a molecular weight of 402.71 g/mol, XLogP of 7.40, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane is sourced from PubChem (CID 11761237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).