[(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate

C27H26O6 — CID 154033714

IUPAC[(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
SMILESO=C(O[C@H]1[C@@H]2OC[C@@H](OCc3ccccc3)[C@@H](O2)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H26O6/c28-26(21-14-8-3-9-15-21)32-25-24(30-17-20-12-6-2-7-13-20)23-22(18-31-27(25)33-23)29-16-19-10-4-1-5-11-19/h1-15,22-25,27H,16-18H2/t22-,23-,24+,25-,27-/m1/s1
InChIKeyPBKVLWDPSPGRHS-ZANOAUCBSA-N
MW446.50 g/mol
LogP4.14
Rot. Bonds8

About [(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate

[(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate (PubChem CID 154033714) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is [(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate.

Molecular Properties

Compound Name[(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
PubChem CID154033714
Molecular FormulaC27H26O6
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC Name[(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
SMILESO=C(O[C@H]1[C@@H]2OC[C@@H](OCc3ccccc3)[C@@H](O2)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H26O6/c28-26(21-14-8-3-9-15-21)32-25-24(30-17-20-12-6-2-7-13-20)23-22(18-31-27(25)33-23)29-16-19-10-4-1-5-11-19/h1-15,22-25,27H,16-18H2/t22-,23-,24+,25-,27-/m1/s1
InChIKeyPBKVLWDPSPGRHS-ZANOAUCBSA-N
XLogP4.14
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate with MolForge

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Related Compounds

[(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
CID 154033717
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
(1R,4R,5R,6S,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-ol
CID 10947855
[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(hydroxymethyl)benzoate
CID 58151002
[3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate
CID 163035565
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 102458437
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926196
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168602
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
CID 11764800
[(2R,3R,4R)-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 14768720

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate?
The IUPAC name of [(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate (CID 154033714) is [(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate.
What is the SMILES notation for [(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate?
The canonical SMILES for [(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate is O=C(O[C@H]1[C@@H]2OC[C@@H](OCc3ccccc3)[C@@H](O2)[C@@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate?
The InChIKey is PBKVLWDPSPGRHS-ZANOAUCBSA-N. The full InChI is InChI=1S/C27H26O6/c28-26(21-14-8-3-9-15-21)32-25-24(30-17-20-12-6-2-7-13-20)23-22(18-31-27(25)33-23)29-16-19-10-4-1-5-11-19/h1-15,22-25,27H,16-18H2/t22-,23-,24+,25-,27-/m1/s1.
What are the key properties of [(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate?
[(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate has a molecular weight of 446.50 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate is sourced from PubChem (CID 154033714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).