(1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione

C25H30O4 — CID 11090520

IUPAC(1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione
SMILESCC(C)(C)C1=C[C@@]2(O[C@]3(c4ccccc4)CCC(=O)[C@H]2O3)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C25H30O4/c1-22(2,3)17-14-18(23(4,5)6)20(27)24(15-17)21-19(26)12-13-25(28-21,29-24)16-10-8-7-9-11-16/h7-11,14-15,21H,12-13H2,1-6H3/t21-,24-,25+/m1/s1
InChIKeyVCUSLVNLNUDGOG-SDUSCBPUSA-N
MW394.51 g/mol
LogP4.88
Rot. Bonds1

About (1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione

(1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione (PubChem CID 11090520) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is (1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione.

Molecular Properties

Compound Name(1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione
PubChem CID11090520
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name(1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione
SMILESCC(C)(C)C1=C[C@@]2(O[C@]3(c4ccccc4)CCC(=O)[C@H]2O3)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C25H30O4/c1-22(2,3)17-14-18(23(4,5)6)20(27)24(15-17)21-19(26)12-13-25(28-21,29-24)16-10-8-7-9-11-16/h7-11,14-15,21H,12-13H2,1-6H3/t21-,24-,25+/m1/s1
InChIKeyVCUSLVNLNUDGOG-SDUSCBPUSA-N
XLogP4.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione with MolForge

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Related Compounds

(1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 11313933
(1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 102277256
methyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate
CID 10861729
(1S,9R,10S)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 11347954
(1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one
CID 11386254
1-Methoxy-10,10-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 13190784
(1S,9R,10R)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 13479088
(1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 13479097
Dimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
CID 14064113
(1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 14064125
(1S,9S,10S)-9-butanoyl-10-butoxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 23642773
1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one
CID 46196843

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione?
The IUPAC name of (1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione (CID 11090520) is (1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione.
What is the SMILES notation for (1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione?
The canonical SMILES for (1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione is CC(C)(C)C1=C[C@@]2(O[C@]3(c4ccccc4)CCC(=O)[C@H]2O3)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of (1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione?
The InChIKey is VCUSLVNLNUDGOG-SDUSCBPUSA-N. The full InChI is InChI=1S/C25H30O4/c1-22(2,3)17-14-18(23(4,5)6)20(27)24(15-17)21-19(26)12-13-25(28-21,29-24)16-10-8-7-9-11-16/h7-11,14-15,21H,12-13H2,1-6H3/t21-,24-,25+/m1/s1.
What are the key properties of (1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione?
(1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione has a molecular weight of 394.51 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione is sourced from PubChem (CID 11090520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).