(2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one

C64H86O4 — CID 139201363

IUPAC(2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one
SMILESCC(C)(C)C1=C[C@]2(Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)[C@H]2c2ccc([C@H]3c4cc(C(C)(C)C)cc(C(C)(C)C)c4O[C@@]34C=C(C(C)(C)C)C=C(C(C)(C)C)C4=O)cc2)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C64H86O4/c1-55(2,3)39-29-43-49(63(67-51(43)45(31-39)59(13,14)15)35-41(57(7,8)9)33-47(53(63)65)61(19,20)21)37-25-27-38(28-26-37)50-44-30-40(56(4,5)6)32-46(60(16,17)18)52(44)68-64(50)36-42(58(10,11)12)34-48(54(64)66)62(22,23)24/h25-36,49-50H,1-24H3/t49-,50+,63-,64+
InChIKeyNNGUNTOSNWVAKR-VIIQFGAZSA-N
MW919.39 g/mol
LogP16.46
Rot. Bonds2

About (2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one

(2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one (PubChem CID 139201363) has the molecular formula C64H86O4 and a molecular weight of 919.39 g/mol. Its IUPAC name is (2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one.

Molecular Properties

Compound Name(2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one
PubChem CID139201363
Molecular FormulaC64H86O4
Molecular Weight919.39 g/mol
Exact Mass918.65
IUPAC Name(2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one
SMILESCC(C)(C)C1=C[C@]2(Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)[C@H]2c2ccc([C@H]3c4cc(C(C)(C)C)cc(C(C)(C)C)c4O[C@@]34C=C(C(C)(C)C)C=C(C(C)(C)C)C4=O)cc2)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C64H86O4/c1-55(2,3)39-29-43-49(63(67-51(43)45(31-39)59(13,14)15)35-41(57(7,8)9)33-47(53(63)65)61(19,20)21)37-25-27-38(28-26-37)50-44-30-40(56(4,5)6)32-46(60(16,17)18)52(44)68-64(50)36-42(58(10,11)12)34-48(54(64)66)62(22,23)24/h25-36,49-50H,1-24H3/t49-,50+,63-,64+
InChIKeyNNGUNTOSNWVAKR-VIIQFGAZSA-N
XLogP16.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.39
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one with MolForge

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Related Compounds

5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one
CID 22948148
(3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one
CID 121493103
5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one
CID 166928805
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
CID 170555094
5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane
CID 158736643
5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one
CID 140510254
5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one
CID 22901866
5,7-ditert-butyl-2,3-dihydro-1-benzofuran-3-amine
CID 43512484
13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate
CID 140585941
5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one
CID 168735004
magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)
CID 22272209
5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one
CID 22948125

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one?
The IUPAC name of (2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one (CID 139201363) is (2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one.
What is the SMILES notation for (2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one?
The canonical SMILES for (2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one is CC(C)(C)C1=C[C@]2(Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)[C@H]2c2ccc([C@H]3c4cc(C(C)(C)C)cc(C(C)(C)C)c4O[C@@]34C=C(C(C)(C)C)C=C(C(C)(C)C)C4=O)cc2)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of (2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one?
The InChIKey is NNGUNTOSNWVAKR-VIIQFGAZSA-N. The full InChI is InChI=1S/C64H86O4/c1-55(2,3)39-29-43-49(63(67-51(43)45(31-39)59(13,14)15)35-41(57(7,8)9)33-47(53(63)65)61(19,20)21)37-25-27-38(28-26-37)50-44-30-40(56(4,5)6)32-46(60(16,17)18)52(44)68-64(50)36-42(58(10,11)12)34-48(54(64)66)62(22,23)24/h25-36,49-50H,1-24H3/t49-,50+,63-,64+.
What are the key properties of (2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one?
(2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one has a molecular weight of 919.39 g/mol, XLogP of 16.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one is sourced from PubChem (CID 139201363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).