(2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one

C25H26N2O4S — CID 15451680

IUPAC(2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
SMILESCCc1cn2c(nc1=O)O[C@H]1[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)S[C@H]12
InChIInChI=1S/C25H26N2O4S/c1-2-19-13-27-24-22(31-25(27)26-23(19)28)21(30-15-18-11-7-4-8-12-18)20(32-24)16-29-14-17-9-5-3-6-10-17/h3-13,20-22,24H,2,14-16H2,1H3/t20-,21-,22+,24-/m1/s1
InChIKeyZFYTUXBFKZVSRZ-PIATZUFCSA-N
MW450.56 g/mol
LogP3.98
Rot. Bonds8

About (2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one

(2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one (PubChem CID 15451680) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is (2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one.

Molecular Properties

Compound Name(2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
PubChem CID15451680
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name(2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
SMILESCCc1cn2c(nc1=O)O[C@H]1[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)S[C@H]12
InChIInChI=1S/C25H26N2O4S/c1-2-19-13-27-24-22(31-25(27)26-23(19)28)21(30-15-18-11-7-4-8-12-18)20(32-24)16-29-14-17-9-5-3-6-10-17/h3-13,20-22,24H,2,14-16H2,1H3/t20-,21-,22+,24-/m1/s1
InChIKeyZFYTUXBFKZVSRZ-PIATZUFCSA-N
XLogP3.98
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one with MolForge

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Related Compounds

(2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 11430085
(2R,4R,5S)-10-methyl-4-(phenylmethoxymethyl)-6-oxa-1,8-diazatricyclo[5.4.0.02,5]undeca-7,10-dien-9-one
CID 10870248
4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11398434
1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 13009443
(2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 101226003
1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101078035
9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine
CID 68769949
9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine
CID 10603737
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 101437062
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11092016
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The IUPAC name of (2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one (CID 15451680) is (2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one.
What is the SMILES notation for (2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The canonical SMILES for (2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one is CCc1cn2c(nc1=O)O[C@H]1[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)S[C@H]12.
What is the InChIKey of (2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The InChIKey is ZFYTUXBFKZVSRZ-PIATZUFCSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-2-19-13-27-24-22(31-25(27)26-23(19)28)21(30-15-18-11-7-4-8-12-18)20(32-24)16-29-14-17-9-5-3-6-10-17/h3-13,20-22,24H,2,14-16H2,1H3/t20-,21-,22+,24-/m1/s1.
What are the key properties of (2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
(2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one has a molecular weight of 450.56 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one is sourced from PubChem (CID 15451680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).