S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C21H32NO6PS — CID 143717429

IUPACS-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCOP(=O)(NCC1=CCCC=C1)OCC1=CCC2(CC2)O1
InChIInChI=1S/C21H32NO6PS/c1-20(2,16-23)19(24)30-13-12-26-29(25,22-14-17-6-4-3-5-7-17)27-15-18-8-9-21(28-18)10-11-21/h4,6-8,23H,3,5,9-16H2,1-2H3,(H,22,25)
InChIKeyZTZSEWLVWCPCKC-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.11
Rot. Bonds12

About S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 143717429) has the molecular formula C21H32NO6PS and a molecular weight of 457.53 g/mol. Its IUPAC name is S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
PubChem CID143717429
Molecular FormulaC21H32NO6PS
Molecular Weight457.53 g/mol
Exact Mass457.17
IUPAC NameS-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCOP(=O)(NCC1=CCCC=C1)OCC1=CCC2(CC2)O1
InChIInChI=1S/C21H32NO6PS/c1-20(2,16-23)19(24)30-13-12-26-29(25,22-14-17-6-4-3-5-7-17)27-15-18-8-9-21(28-18)10-11-21/h4,6-8,23H,3,5,9-16H2,1-2H3,(H,22,25)
InChIKeyZTZSEWLVWCPCKC-UHFFFAOYSA-N
XLogP4.11
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 143717429) is S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(NCC1=CCCC=C1)OCC1=CCC2(CC2)O1.
What is the InChIKey of S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The InChIKey is ZTZSEWLVWCPCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32NO6PS/c1-20(2,16-23)19(24)30-13-12-26-29(25,22-14-17-6-4-3-5-7-17)27-15-18-8-9-21(28-18)10-11-21/h4,6-8,23H,3,5,9-16H2,1-2H3,(H,22,25).
What are the key properties of S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 457.53 g/mol, XLogP of 4.11, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 143717429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).