2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate

C26H46O6S2 — CID 139249337

IUPAC2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
SMILESO=C(CCCCC(S)CCS)OCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H46O6S2/c27-25(4-2-1-3-24(34)5-14-33)31-12-10-29-8-6-28-7-9-30-11-13-32-26-18-21-15-22(19-26)17-23(16-21)20-26/h21-24,33-34H,1-20H2
InChIKeyGNEWHRZIZTXHQK-UHFFFAOYSA-N
MW518.78 g/mol
LogP4.74
Rot. Bonds20

About 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate

2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate (PubChem CID 139249337) has the molecular formula C26H46O6S2 and a molecular weight of 518.78 g/mol. Its IUPAC name is 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate.

Molecular Properties

Compound Name2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
PubChem CID139249337
Molecular FormulaC26H46O6S2
Molecular Weight518.78 g/mol
Exact Mass518.27
IUPAC Name2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
SMILESO=C(CCCCC(S)CCS)OCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H46O6S2/c27-25(4-2-1-3-24(34)5-14-33)31-12-10-29-8-6-28-7-9-30-11-13-32-26-18-21-15-22(19-26)17-23(16-21)20-26/h21-24,33-34H,1-20H2
InChIKeyGNEWHRZIZTXHQK-UHFFFAOYSA-N
XLogP4.74
TPSA63.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.78
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
CID 176837948
2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate
CID 23298470
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 122216436
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate
CID 155224123
2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate
CID 87477903
2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate
CID 141056021
2-[2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 6-methylheptanoate
CID 141228778
2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate
CID 123176729
N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide
CID 102100758
4-(1-adamantyloxy)butyl acetate
CID 134839652
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 90013927
6-[2-[2-(5-carboxypentanoyloxy)ethoxy]ethoxy]-6-oxohexanoic acid
CID 88544057

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate?
The IUPAC name of 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate (CID 139249337) is 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate.
What is the SMILES notation for 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate?
The canonical SMILES for 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate is O=C(CCCCC(S)CCS)OCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate?
The InChIKey is GNEWHRZIZTXHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O6S2/c27-25(4-2-1-3-24(34)5-14-33)31-12-10-29-8-6-28-7-9-30-11-13-32-26-18-21-15-22(19-26)17-23(16-21)20-26/h21-24,33-34H,1-20H2.
What are the key properties of 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate?
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate has a molecular weight of 518.78 g/mol, XLogP of 4.74, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate is sourced from PubChem (CID 139249337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).