[(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium

C31H39O2S+ — CID 176774431

IUPAC[(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium
SMILESC=C(/C=C(C)\C(=C\C)OCOC1C2CC3CC(C2)CC1C3)[S+](c1ccccc1)C1C=CC=CC1
InChIInChI=1S/C31H39O2S/c1-4-30(32-21-33-31-26-17-24-16-25(19-26)20-27(31)18-24)22(2)15-23(3)34(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h4-13,15,24-27,29,31H,3,14,16-21H2,1-2H3/q+1/b22-15-,30-4-
InChIKeyCZUHGMGBCWNSNZ-WZRAQQAXSA-N
MW475.72 g/mol
LogP7.73
Rot. Bonds9

About [(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium

[(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium (PubChem CID 176774431) has the molecular formula C31H39O2S+ and a molecular weight of 475.72 g/mol. Its IUPAC name is [(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium.

Molecular Properties

Compound Name[(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium
PubChem CID176774431
Molecular FormulaC31H39O2S+
Molecular Weight475.72 g/mol
Exact Mass475.27
IUPAC Name[(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium
SMILESC=C(/C=C(C)\C(=C\C)OCOC1C2CC3CC(C2)CC1C3)[S+](c1ccccc1)C1C=CC=CC1
InChIInChI=1S/C31H39O2S/c1-4-30(32-21-33-31-26-17-24-16-25(19-26)20-27(31)18-24)22(2)15-23(3)34(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h4-13,15,24-27,29,31H,3,14,16-21H2,1-2H3/q+1/b22-15-,30-4-
InChIKeyCZUHGMGBCWNSNZ-WZRAQQAXSA-N
XLogP7.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Ethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-lambda4-sulfane
CID 163566153
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
CID 166512037
[4-(2-Adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
CID 176774424
4-(Phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]
CID 101198690
(4R)-4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]
CID 101341050

Frequently Asked Questions

What is the IUPAC name of [(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium?
The IUPAC name of [(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium (CID 176774431) is [(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium.
What is the SMILES notation for [(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium?
The canonical SMILES for [(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium is C=C(/C=C(C)\C(=C\C)OCOC1C2CC3CC(C2)CC1C3)[S+](c1ccccc1)C1C=CC=CC1.
What is the InChIKey of [(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium?
The InChIKey is CZUHGMGBCWNSNZ-WZRAQQAXSA-N. The full InChI is InChI=1S/C31H39O2S/c1-4-30(32-21-33-31-26-17-24-16-25(19-26)20-27(31)18-24)22(2)15-23(3)34(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h4-13,15,24-27,29,31H,3,14,16-21H2,1-2H3/q+1/b22-15-,30-4-.
What are the key properties of [(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium?
[(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium has a molecular weight of 475.72 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium is sourced from PubChem (CID 176774431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).