(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane

C31H36O6 — CID 18666558

IUPAC(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane
SMILESCC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@@H]2COc2ccc(Cc3ccc(OCc4ccccc4)cc3)cc2)O1
InChIInChI=1S/C31H36O6/c1-30(2)34-21-28(35-30)29-27(36-31(3,4)37-29)20-33-26-16-12-23(13-17-26)18-22-10-14-25(15-11-22)32-19-24-8-6-5-7-9-24/h5-17,27-29H,18-21H2,1-4H3/t27-,28-,29+/m1/s1
InChIKeyILIGEFKYFCKCGT-NLDZOOGBSA-N
MW504.62 g/mol
LogP5.91
Rot. Bonds9

About (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane

(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane (PubChem CID 18666558) has the molecular formula C31H36O6 and a molecular weight of 504.62 g/mol. Its IUPAC name is (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane
PubChem CID18666558
Molecular FormulaC31H36O6
Molecular Weight504.62 g/mol
Exact Mass504.25
IUPAC Name(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane
SMILESCC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@@H]2COc2ccc(Cc3ccc(OCc4ccccc4)cc3)cc2)O1
InChIInChI=1S/C31H36O6/c1-30(2)34-21-28(35-30)29-27(36-31(3,4)37-29)20-33-26-16-12-23(13-17-26)18-22-10-14-25(15-11-22)32-19-24-8-6-5-7-9-24/h5-17,27-29H,18-21H2,1-4H3/t27-,28-,29+/m1/s1
InChIKeyILIGEFKYFCKCGT-NLDZOOGBSA-N
XLogP5.91
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane with MolForge

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Related Compounds

(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(ethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 155196447
(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-ethoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 40573965
(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
CID 59585327
[(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
(3aS,5S,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 124832006
(3aS,5S,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[4-(2-methylpropoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 124832936
(4R,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-amine
CID 101363358
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274
(4S)-2,2-dimethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
CID 57225291

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane (CID 18666558) is (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane is CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@@H]2COc2ccc(Cc3ccc(OCc4ccccc4)cc3)cc2)O1.
What is the InChIKey of (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane?
The InChIKey is ILIGEFKYFCKCGT-NLDZOOGBSA-N. The full InChI is InChI=1S/C31H36O6/c1-30(2)34-21-28(35-30)29-27(36-31(3,4)37-29)20-33-26-16-12-23(13-17-26)18-22-10-14-25(15-11-22)32-19-24-8-6-5-7-9-24/h5-17,27-29H,18-21H2,1-4H3/t27-,28-,29+/m1/s1.
What are the key properties of (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane?
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane has a molecular weight of 504.62 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane is sourced from PubChem (CID 18666558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).