[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone

C29H30O6 — CID 90177933

IUPAC[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone
SMILESCc1ccc(C(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@H]2O)cc1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H30O6/c1-18-9-12-21(24(30)26-25(31)27-28(33-26)35-29(2,3)34-27)16-22(18)15-19-10-13-23(14-11-19)32-17-20-7-5-4-6-8-20/h4-14,16,25-28,31H,15,17H2,1-3H3/t25-,26-,27-,28-/m0/s1
InChIKeyIGRPAUFWDSZGEK-LJWNLINESA-N
MW474.55 g/mol
LogP4.58
Rot. Bonds7

About [(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone

[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone (PubChem CID 90177933) has the molecular formula C29H30O6 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone
PubChem CID90177933
Molecular FormulaC29H30O6
Molecular Weight474.55 g/mol
Exact Mass474.20
IUPAC Name[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone
SMILESCc1ccc(C(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@H]2O)cc1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H30O6/c1-18-9-12-21(24(30)26-25(31)27-28(33-26)35-29(2,3)34-27)16-22(18)15-19-10-13-23(14-11-19)32-17-20-7-5-4-6-8-20/h4-14,16,25-28,31H,15,17H2,1-3H3/t25-,26-,27-,28-/m0/s1
InChIKeyIGRPAUFWDSZGEK-LJWNLINESA-N
XLogP4.58
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone with MolForge

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Related Compounds

[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone
CID 163365382
3-benzyl-4-methylbenzoic acid
CID 22349488
ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate
CID 10255177
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
CID 174439216
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
(3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 59131827
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 59132158
[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone
CID 143751054
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 3,4,5-tris(phenylmethoxy)benzoate
CID 102310963
benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate
CID 22861306

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone?
The IUPAC name of [(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone (CID 90177933) is [(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone.
What is the SMILES notation for [(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone?
The canonical SMILES for [(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone is Cc1ccc(C(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@H]2O)cc1Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone?
The InChIKey is IGRPAUFWDSZGEK-LJWNLINESA-N. The full InChI is InChI=1S/C29H30O6/c1-18-9-12-21(24(30)26-25(31)27-28(33-26)35-29(2,3)34-27)16-22(18)15-19-10-13-23(14-11-19)32-17-20-7-5-4-6-8-20/h4-14,16,25-28,31H,15,17H2,1-3H3/t25-,26-,27-,28-/m0/s1.
What are the key properties of [(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone?
[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone has a molecular weight of 474.55 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone is sourced from PubChem (CID 90177933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).