(3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione

C23H30N2O7 — CID 135018661

IUPAC(3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione
SMILESCC1(C)OC[C@H]([C@H]2O[C@]3(NC(=O)N(c4ccccc4)C(=O)C3(C)C)[C@H]3OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C23H30N2O7/c1-20(2)18(26)25(13-10-8-7-9-11-13)19(27)24-23(20)17-16(30-22(5,6)32-17)15(31-23)14-12-28-21(3,4)29-14/h7-11,14-17H,12H2,1-6H3,(H,24,27)/t14-,15-,16+,17+,23-/m1/s1
InChIKeyXGIWDENYLJSGKN-YDDBSAARSA-N
MW446.50 g/mol
LogP2.54
Rot. Bonds2

About (3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione

(3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione (PubChem CID 135018661) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is (3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione.

Molecular Properties

Compound Name(3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione
PubChem CID135018661
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name(3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione
SMILESCC1(C)OC[C@H]([C@H]2O[C@]3(NC(=O)N(c4ccccc4)C(=O)C3(C)C)[C@H]3OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C23H30N2O7/c1-20(2)18(26)25(13-10-8-7-9-11-13)19(27)24-23(20)17-16(30-22(5,6)32-17)15(31-23)14-12-28-21(3,4)29-14/h7-11,14-17H,12H2,1-6H3,(H,24,27)/t14-,15-,16+,17+,23-/m1/s1
InChIKeyXGIWDENYLJSGKN-YDDBSAARSA-N
XLogP2.54
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione with MolForge

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Related Compounds

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CID 101386371
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
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CID 132561975
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CID 11748822
2-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione
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(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
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CID 570543
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CID 10244821

Frequently Asked Questions

What is the IUPAC name of (3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione?
The IUPAC name of (3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione (CID 135018661) is (3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione.
What is the SMILES notation for (3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione?
The canonical SMILES for (3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione is CC1(C)OC[C@H]([C@H]2O[C@]3(NC(=O)N(c4ccccc4)C(=O)C3(C)C)[C@H]3OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of (3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione?
The InChIKey is XGIWDENYLJSGKN-YDDBSAARSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-20(2)18(26)25(13-10-8-7-9-11-13)19(27)24-23(20)17-16(30-22(5,6)32-17)15(31-23)14-12-28-21(3,4)29-14/h7-11,14-17H,12H2,1-6H3,(H,24,27)/t14-,15-,16+,17+,23-/m1/s1.
What are the key properties of (3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione?
(3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione has a molecular weight of 446.50 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione is sourced from PubChem (CID 135018661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).