(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione

C23H23ClN2O6 — CID 508367

IUPAC(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione
SMILESCC1(C)OC2OC([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C(=O)N3)[C@H](Oc3ccccc3)C2O1
InChIInChI=1S/C23H23ClN2O6/c1-23(2)31-20-19(29-15-6-4-3-5-7-15)18(30-21(20)32-23)16-12-17(27)26(22(28)25-16)14-10-8-13(24)9-11-14/h3-11,16,18-21H,12H2,1-2H3,(H,25,28)/t16-,18?,19-,20?,21?/m0/s1
InChIKeyYGAQALZHFJDMHQ-JFTNXMGPSA-N
MW458.90 g/mol
LogP3.48
Rot. Bonds4

About (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione

(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 508367) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione
PubChem CID508367
Molecular FormulaC23H23ClN2O6
Molecular Weight458.90 g/mol
Exact Mass458.12
IUPAC Name(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione
SMILESCC1(C)OC2OC([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C(=O)N3)[C@H](Oc3ccccc3)C2O1
InChIInChI=1S/C23H23ClN2O6/c1-23(2)31-20-19(29-15-6-4-3-5-7-15)18(30-21(20)32-23)16-12-17(27)26(22(28)25-16)14-10-8-13(24)9-11-14/h3-11,16,18-21H,12H2,1-2H3,(H,25,28)/t16-,18?,19-,20?,21?/m0/s1
InChIKeyYGAQALZHFJDMHQ-JFTNXMGPSA-N
XLogP3.48
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

(6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)hexahydropyrimidine-2,4-dione
CID 508371
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 508354
(6S)-3-(4-chlorophenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508369
(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-hexahydropyrimidine-2,4-dione
CID 508373
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate
CID 508350
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-cyclopropyl-amino]propanoate
CID 508352
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecyl-amino]propanoate
CID 508357
6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione
CID 76311991
(6S)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(3,4-dichlorophenyl)-1-(3-hydroxy-4-methoxyphenyl)-1,3-diazinane-2,4-dione
CID 76315845
6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(3,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 76319219
6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-chlorophenyl)-1-(furan-2-yl)-1,3-diazinane-2,4-dione
CID 76319542
(6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione
CID 76323100

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione (CID 508367) is (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione is CC1(C)OC2OC([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C(=O)N3)[C@H](Oc3ccccc3)C2O1.
What is the InChIKey of (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione?
The InChIKey is YGAQALZHFJDMHQ-JFTNXMGPSA-N. The full InChI is InChI=1S/C23H23ClN2O6/c1-23(2)31-20-19(29-15-6-4-3-5-7-15)18(30-21(20)32-23)16-12-17(27)26(22(28)25-16)14-10-8-13(24)9-11-14/h3-11,16,18-21H,12H2,1-2H3,(H,25,28)/t16-,18?,19-,20?,21?/m0/s1.
What are the key properties of (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione?
(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 458.90 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 508367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).