(Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one

C22H29NO4S — CID 10644869

IUPAC(Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)/C=C\CCOCc1ccccc1)[C@H]3C2
InChIInChI=1S/C22H29NO4S/c1-21(2)18-11-12-22(21)16-28(25,26)23(19(22)14-18)20(24)10-6-7-13-27-15-17-8-4-3-5-9-17/h3-6,8-10,18-19H,7,11-16H2,1-2H3/b10-6-/t18-,19-,22-/m0/s1
InChIKeyDJTYXNMGBJNZSD-VAZJIRCXSA-N
MW403.54 g/mol
LogP3.52
Rot. Bonds6

About (Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one

(Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one (PubChem CID 10644869) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is (Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one
PubChem CID10644869
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name(Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)/C=C\CCOCc1ccccc1)[C@H]3C2
InChIInChI=1S/C22H29NO4S/c1-21(2)18-11-12-22(21)16-28(25,26)23(19(22)14-18)20(24)10-6-7-13-27-15-17-8-4-3-5-9-17/h3-6,8-10,18-19H,7,11-16H2,1-2H3/b10-6-/t18-,19-,22-/m0/s1
InChIKeyDJTYXNMGBJNZSD-VAZJIRCXSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one with MolForge

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Related Compounds

(3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one
CID 134920672
(E)-1-[(1S,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
CID 98463178
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
CID 138113678
(1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 10429508
(2R)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one
CID 11144277
(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one
CID 134870502
(2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
CID 10893816
methyl (E)-4-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-oxobut-2-enoate
CID 11141999
(E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 10713500
2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 15319294
2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 175687904
(E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one
CID 11113921

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one?
The IUPAC name of (Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one (CID 10644869) is (Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one.
What is the SMILES notation for (Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one?
The canonical SMILES for (Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one is CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)/C=C\CCOCc1ccccc1)[C@H]3C2.
What is the InChIKey of (Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one?
The InChIKey is DJTYXNMGBJNZSD-VAZJIRCXSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-21(2)18-11-12-22(21)16-28(25,26)23(19(22)14-18)20(24)10-6-7-13-27-15-17-8-4-3-5-9-17/h3-6,8-10,18-19H,7,11-16H2,1-2H3/b10-6-/t18-,19-,22-/m0/s1.
What are the key properties of (Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one?
(Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one has a molecular weight of 403.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one is sourced from PubChem (CID 10644869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).