[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium

C32H39O3S+ — CID 140610087

IUPAC[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium
SMILESCC1=C(OCC(=O)OC23CC4CC(CC(C4)C2)C3)C(C)CC([S+](C2=CCCC=C2)c2ccccc2)=C1
InChIInChI=1S/C32H39O3S/c1-22-13-29(36(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-23(2)31(22)34-21-30(33)35-32-18-24-15-25(19-32)17-26(16-24)20-32/h3,5-7,9-13,23-26H,4,8,14-21H2,1-2H3/q+1
InChIKeyZLSYCFVJIHRWDQ-UHFFFAOYSA-N
MW503.73 g/mol
LogP7.62
Rot. Bonds7

About [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium

[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium (PubChem CID 140610087) has the molecular formula C32H39O3S+ and a molecular weight of 503.73 g/mol. Its IUPAC name is [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium.

Molecular Properties

Compound Name[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium
PubChem CID140610087
Molecular FormulaC32H39O3S+
Molecular Weight503.73 g/mol
Exact Mass503.26
IUPAC Name[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium
SMILESCC1=C(OCC(=O)OC23CC4CC(CC(C4)C2)C3)C(C)CC([S+](C2=CCCC=C2)c2ccccc2)=C1
InChIInChI=1S/C32H39O3S/c1-22-13-29(36(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-23(2)31(22)34-21-30(33)35-32-18-24-15-25(19-32)17-26(16-24)20-32/h3,5-7,9-13,23-26H,4,8,14-21H2,1-2H3/q+1
InChIKeyZLSYCFVJIHRWDQ-UHFFFAOYSA-N
XLogP7.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium?
The IUPAC name of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium (CID 140610087) is [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium.
What is the SMILES notation for [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium?
The canonical SMILES for [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium is CC1=C(OCC(=O)OC23CC4CC(CC(C4)C2)C3)C(C)CC([S+](C2=CCCC=C2)c2ccccc2)=C1.
What is the InChIKey of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium?
The InChIKey is ZLSYCFVJIHRWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39O3S/c1-22-13-29(36(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-23(2)31(22)34-21-30(33)35-32-18-24-15-25(19-32)17-26(16-24)20-32/h3,5-7,9-13,23-26H,4,8,14-21H2,1-2H3/q+1.
What are the key properties of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium?
[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium has a molecular weight of 503.73 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium is sourced from PubChem (CID 140610087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).