(1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde

C30H41F2NO5SSi — CID 145227088

IUPAC(1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c([C@]2(C=O)CCC(OCOCC[Si](C)(C)C)C2)cc1F
InChIInChI=1S/C30H41F2NO5SSi/c1-22-10-11-29(23-8-6-5-7-9-23)39(35,36)33(22)19-24-16-28(32)26(17-27(24)31)30(20-34)13-12-25(18-30)38-21-37-14-15-40(2,3)4/h5-9,16-17,20,22,25,29H,10-15,18-19,21H2,1-4H3/t22-,25?,29+,30+/m0/s1
InChIKeyYNEIYXZQLDQPJX-GJACBVOFSA-N
MW593.81 g/mol
LogP6.34
Rot. Bonds11

About (1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde

(1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde (PubChem CID 145227088) has the molecular formula C30H41F2NO5SSi and a molecular weight of 593.81 g/mol. Its IUPAC name is (1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde
PubChem CID145227088
Molecular FormulaC30H41F2NO5SSi
Molecular Weight593.81 g/mol
Exact Mass593.24
IUPAC Name(1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c([C@]2(C=O)CCC(OCOCC[Si](C)(C)C)C2)cc1F
InChIInChI=1S/C30H41F2NO5SSi/c1-22-10-11-29(23-8-6-5-7-9-23)39(35,36)33(22)19-24-16-28(32)26(17-27(24)31)30(20-34)13-12-25(18-30)38-21-37-14-15-40(2,3)4/h5-9,16-17,20,22,25,29H,10-15,18-19,21H2,1-4H3/t22-,25?,29+,30+/m0/s1
InChIKeyYNEIYXZQLDQPJX-GJACBVOFSA-N
XLogP6.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate
CID 140862979
5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one
CID 161476811
[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol
CID 129114847
2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 123776683
3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol
CID 123315439
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine
CID 145227045
[8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane
CID 140785593
methyl 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223051
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide
CID 118232769
5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one
CID 134438821
3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one
CID 134430433

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde?
The IUPAC name of (1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde (CID 145227088) is (1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde.
What is the SMILES notation for (1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde?
The canonical SMILES for (1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c([C@]2(C=O)CCC(OCOCC[Si](C)(C)C)C2)cc1F.
What is the InChIKey of (1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde?
The InChIKey is YNEIYXZQLDQPJX-GJACBVOFSA-N. The full InChI is InChI=1S/C30H41F2NO5SSi/c1-22-10-11-29(23-8-6-5-7-9-23)39(35,36)33(22)19-24-16-28(32)26(17-27(24)31)30(20-34)13-12-25(18-30)38-21-37-14-15-40(2,3)4/h5-9,16-17,20,22,25,29H,10-15,18-19,21H2,1-4H3/t22-,25?,29+,30+/m0/s1.
What are the key properties of (1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde?
(1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde has a molecular weight of 593.81 g/mol, XLogP of 6.34, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde is sourced from PubChem (CID 145227088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).