(Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one

C19H30F2NO6PS — CID 10672015

IUPAC(Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one
SMILESCCOP(=O)(OCC)C(F)(F)/C(C)=C\C(=O)N1[C@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C19H30F2NO6PS/c1-6-27-29(24,28-7-2)19(20,21)13(3)10-16(23)22-15-11-14-8-9-18(15,17(14,4)5)12-30(22,25)26/h10,14-15H,6-9,11-12H2,1-5H3/b13-10-/t14-,15+,18-/m1/s1
InChIKeyZZSZUNKSTPRSAX-HJBRTRIHSA-N
MW469.49 g/mol
LogP4.16
Rot. Bonds7

About (Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one

(Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one (PubChem CID 10672015) has the molecular formula C19H30F2NO6PS and a molecular weight of 469.49 g/mol. Its IUPAC name is (Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one
PubChem CID10672015
Molecular FormulaC19H30F2NO6PS
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Name(Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one
SMILESCCOP(=O)(OCC)C(F)(F)/C(C)=C\C(=O)N1[C@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C19H30F2NO6PS/c1-6-27-29(24,28-7-2)19(20,21)13(3)10-16(23)22-15-11-14-8-9-18(15,17(14,4)5)12-30(22,25)26/h10,14-15H,6-9,11-12H2,1-5H3/b13-10-/t14-,15+,18-/m1/s1
InChIKeyZZSZUNKSTPRSAX-HJBRTRIHSA-N
XLogP4.16
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one?
The IUPAC name of (Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one (CID 10672015) is (Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one.
What is the SMILES notation for (Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one?
The canonical SMILES for (Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one is CCOP(=O)(OCC)C(F)(F)/C(C)=C\C(=O)N1[C@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one?
The InChIKey is ZZSZUNKSTPRSAX-HJBRTRIHSA-N. The full InChI is InChI=1S/C19H30F2NO6PS/c1-6-27-29(24,28-7-2)19(20,21)13(3)10-16(23)22-15-11-14-8-9-18(15,17(14,4)5)12-30(22,25)26/h10,14-15H,6-9,11-12H2,1-5H3/b13-10-/t14-,15+,18-/m1/s1.
What are the key properties of (Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one?
(Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one has a molecular weight of 469.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one is sourced from PubChem (CID 10672015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).