1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate

C18H23O5S- — CID 58734748

IUPAC1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate
SMILESC=C(/C=C\C(=C)C(=O)OCC12CC3CC(CC(C3)C1)C2)SOO[O-]
InChIInChI=1S/C18H24O5S/c1-12(3-4-13(2)24-23-22-20)17(19)21-11-18-8-14-5-15(9-18)7-16(6-14)10-18/h3-4,14-16,20H,1-2,5-11H2/p-1/b4-3-
InChIKeyNECRNJNZYITFIO-ARJAWSKDSA-M
MW351.44 g/mol
LogP3.24
Rot. Bonds8

About 1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate

1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate (PubChem CID 58734748) has the molecular formula C18H23O5S- and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate.

Molecular Properties

Compound Name1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate
PubChem CID58734748
Molecular FormulaC18H23O5S-
Molecular Weight351.44 g/mol
Exact Mass351.13
IUPAC Name1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate
SMILESC=C(/C=C\C(=C)C(=O)OCC12CC3CC(CC(C3)C1)C2)SOO[O-]
InChIInChI=1S/C18H24O5S/c1-12(3-4-13(2)24-23-22-20)17(19)21-11-18-8-14-5-15(9-18)7-16(6-14)10-18/h3-4,14-16,20H,1-2,5-11H2/p-1/b4-3-
InChIKeyNECRNJNZYITFIO-ARJAWSKDSA-M
XLogP3.24
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate
CID 140513492
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
1-adamantylmethyl ethenyl carbonate
CID 70305959
(4-amino-1-adamantyl)methyl carbamate
CID 53261740
1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate
CID 58106016
1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
CID 140513493
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59814175
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58325619
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
1-adamantylmethyl 2-chloro-2-methylpropanoate
CID 169075793
1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 162241418

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate?
The IUPAC name of 1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate (CID 58734748) is 1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate.
What is the SMILES notation for 1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate?
The canonical SMILES for 1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate is C=C(/C=C\C(=C)C(=O)OCC12CC3CC(CC(C3)C1)C2)SOO[O-].
What is the InChIKey of 1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate?
The InChIKey is NECRNJNZYITFIO-ARJAWSKDSA-M. The full InChI is InChI=1S/C18H24O5S/c1-12(3-4-13(2)24-23-22-20)17(19)21-11-18-8-14-5-15(9-18)7-16(6-14)10-18/h3-4,14-16,20H,1-2,5-11H2/p-1/b4-3-.
What are the key properties of 1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate?
1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate has a molecular weight of 351.44 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate is sourced from PubChem (CID 58734748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).