2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane

C30H54O2S — CID 70457006

IUPAC2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane
SMILESC(CCSCCCCCC(C1CCCC1)C1CCCO1)CCC(C1CCCC1)C1CCCO1
InChIInChI=1S/C30H54O2S/c1(3-17-27(25-13-5-6-14-25)29-19-11-21-31-29)9-23-33-24-10-2-4-18-28(26-15-7-8-16-26)30-20-12-22-32-30/h25-30H,1-24H2
InChIKeyROMYFCFZRBFHCO-UHFFFAOYSA-N
MW478.83 g/mol
LogP8.81
Rot. Bonds16

About 2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane

2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane (PubChem CID 70457006) has the molecular formula C30H54O2S and a molecular weight of 478.83 g/mol. Its IUPAC name is 2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane.

Molecular Properties

Compound Name2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane
PubChem CID70457006
Molecular FormulaC30H54O2S
Molecular Weight478.83 g/mol
Exact Mass478.38
IUPAC Name2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane
SMILESC(CCSCCCCCC(C1CCCC1)C1CCCO1)CCC(C1CCCC1)C1CCCO1
InChIInChI=1S/C30H54O2S/c1(3-17-27(25-13-5-6-14-25)29-19-11-21-31-29)9-23-33-24-10-2-4-18-28(26-15-7-8-16-26)30-20-12-22-32-30/h25-30H,1-24H2
InChIKeyROMYFCFZRBFHCO-UHFFFAOYSA-N
XLogP8.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.83
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane;2-[3-methyl-9-[7-methyl-6-(oxan-2-yl)nonyl]sulfanylnonan-4-yl]oxane
CID 88748980
2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane
CID 70456874
2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane
CID 70457107
2-[5-[4-(oxolan-2-yl)butylsulfanyl]pentyl]oxolane
CID 57157104
1-(oxolan-2-yl)-N-(2-pentylsulfanylethyl)ethanamine
CID 107757086
2-[14-(3-methylbutylsulfanyl)tetradecyl]oxane
CID 23326719
2-(1-cyclopropylpentyl)oxetane
CID 174056372
N-methyl-1-(oxolan-2-yl)hexan-1-amine
CID 65331605
(1R)-1-[(2R)-oxolan-2-yl]tridecan-1-ol
CID 11086843
1-(oxolan-2-yl)heptan-1-ol
CID 65331076
(S)-cyclohexyl-[(2S)-oxolan-2-yl]methanol
CID 11240858
6,6-di(cyclododecyl)hexan-1-amine
CID 139722642

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane?
The IUPAC name of 2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane (CID 70457006) is 2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane.
What is the SMILES notation for 2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane?
The canonical SMILES for 2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane is C(CCSCCCCCC(C1CCCC1)C1CCCO1)CCC(C1CCCC1)C1CCCO1.
What is the InChIKey of 2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane?
The InChIKey is ROMYFCFZRBFHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O2S/c1(3-17-27(25-13-5-6-14-25)29-19-11-21-31-29)9-23-33-24-10-2-4-18-28(26-15-7-8-16-26)30-20-12-22-32-30/h25-30H,1-24H2.
What are the key properties of 2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane?
2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane has a molecular weight of 478.83 g/mol, XLogP of 8.81, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane is sourced from PubChem (CID 70457006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).