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

C60H112O4S2 — CID 88748980

IUPAC2-[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
SMILESC(CCSCCCCCC(C1CCCC1)C1CCCO1)CCC(C1CCCC1)C1CCCO1.CCC(C)C(CCCCCSCCCCCC(C(C)CC)C1CCCCO1)C1CCCCO1
InChIInChI=1S/C30H54O2S.C30H58O2S/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;1-5-25(3)27(29-19-11-13-21-31-29)17-9-7-15-23-33-24-16-8-10-18-28(26(4)6-2)30-20-12-14-22-32-30/h25-30H,1-24H2;25-30H,5-24H2,1-4H3
InChIKeyJEXDWTPNAHNQGF-UHFFFAOYSA-N
MW961.69 g/mol
LogP18.11
Rot. Bonds34

About 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

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 (PubChem CID 88748980) has the molecular formula C60H112O4S2 and a molecular weight of 961.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID88748980
Molecular FormulaC60H112O4S2
Molecular Weight961.69 g/mol
Exact Mass960.80
IUPAC Name2-[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
SMILESC(CCSCCCCCC(C1CCCC1)C1CCCO1)CCC(C1CCCC1)C1CCCO1.CCC(C)C(CCCCCSCCCCCC(C(C)CC)C1CCCCO1)C1CCCCO1
InChIInChI=1S/C30H54O2S.C30H58O2S/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;1-5-25(3)27(29-19-11-13-21-31-29)17-9-7-15-23-33-24-16-8-10-18-28(26(4)6-2)30-20-12-14-22-32-30/h25-30H,1-24H2;25-30H,5-24H2,1-4H3
InChIKeyJEXDWTPNAHNQGF-UHFFFAOYSA-N
XLogP18.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.69
LogP ≤ 518.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane
CID 70457006
2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane
CID 54258088
2-[14-(3-methylbutylsulfanyl)tetradecyl]oxane
CID 23326719
1-(oxolan-2-yl)-N-(2-pentylsulfanylethyl)ethanamine
CID 107757086
2-heptan-2-yloxane
CID 67835602
2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane
CID 70457107
2-(1-cyclopropylpentyl)oxetane
CID 174056372
2-(1-fluoropropyl)oxane
CID 67686037
(5-butoxy-1-cyclooctylpentyl)cyclooctane
CID 57036242
2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane
CID 70456874
1-(oxan-2-yl)tridecan-1-amine
CID 115846551
2-(14-hexylsulfanyltetradecyl)oxane
CID 23326746

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C(CCSCCCCCC(C1CCCC1)C1CCCO1)CCC(C1CCCC1)C1CCCO1.CCC(C)C(CCCCCSCCCCCC(C(C)CC)C1CCCCO1)C1CCCCO1.
What is the InChIKey of 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?
The InChIKey is JEXDWTPNAHNQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O2S.C30H58O2S/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;1-5-25(3)27(29-19-11-13-21-31-29)17-9-7-15-23-33-24-16-8-10-18-28(26(4)6-2)30-20-12-14-22-32-30/h25-30H,1-24H2;25-30H,5-24H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 961.69 g/mol, XLogP of 18.11, 34 rotatable bonds, 0 hydrogen bond donors, and 6 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;2-[3-methyl-9-[7-methyl-6-(oxan-2-yl)nonyl]sulfanylnonan-4-yl]oxane is sourced from PubChem (CID 88748980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).