(1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol

C23H28O7 — CID 23229749

IUPAC(1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol
SMILESCO[C@@H]1[C@@H](O)[C@H]2O[C@H](COCc3ccccc3)[C@](O)(COCc3ccccc3)[C@H]1O2
InChIInChI=1S/C23H28O7/c1-26-20-19(24)22-29-18(14-27-12-16-8-4-2-5-9-16)23(25,21(20)30-22)15-28-13-17-10-6-3-7-11-17/h2-11,18-22,24-25H,12-15H2,1H3/t18-,19-,20-,21+,22+,23-/m1/s1
InChIKeyLYBVMUJORBQLQZ-LAAXVVMPSA-N
MW416.47 g/mol
LogP1.65
Rot. Bonds9

About (1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol

(1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol (PubChem CID 23229749) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is (1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol.

Molecular Properties

Compound Name(1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol
PubChem CID23229749
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name(1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol
SMILESCO[C@@H]1[C@@H](O)[C@H]2O[C@H](COCc3ccccc3)[C@](O)(COCc3ccccc3)[C@H]1O2
InChIInChI=1S/C23H28O7/c1-26-20-19(24)22-29-18(14-27-12-16-8-4-2-5-9-16)23(25,21(20)30-22)15-28-13-17-10-6-3-7-11-17/h2-11,18-22,24-25H,12-15H2,1H3/t18-,19-,20-,21+,22+,23-/m1/s1
InChIKeyLYBVMUJORBQLQZ-LAAXVVMPSA-N
XLogP1.65
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol with MolForge

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Related Compounds

(1R,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol
CID 11047985
(2S,3R,4S,5R,6R)-3,4-dimethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol
CID 22979812
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 14374475
(2R,3S,4S,5R,6R)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 10828905
(3R,4S,5R)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-2,3,4-triol
CID 141224072
(3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 134830931
(2R,3R,5S)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-ol
CID 10977493
(2R,3S,4S,5R)-2-methoxy-5-(phenylmethoxymethyl)oxolane-3,4-diol
CID 11139675
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(2S,3R,4S,5R,6R)-4-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 70185855
(1R,5S,6R,8R)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,7-dioxabicyclo[3.2.1]octan-8-ol
CID 53243554
(3aR,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 102531037

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol?
The IUPAC name of (1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol (CID 23229749) is (1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol.
What is the SMILES notation for (1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol?
The canonical SMILES for (1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol is CO[C@@H]1[C@@H](O)[C@H]2O[C@H](COCc3ccccc3)[C@](O)(COCc3ccccc3)[C@H]1O2.
What is the InChIKey of (1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol?
The InChIKey is LYBVMUJORBQLQZ-LAAXVVMPSA-N. The full InChI is InChI=1S/C23H28O7/c1-26-20-19(24)22-29-18(14-27-12-16-8-4-2-5-9-16)23(25,21(20)30-22)15-28-13-17-10-6-3-7-11-17/h2-11,18-22,24-25H,12-15H2,1H3/t18-,19-,20-,21+,22+,23-/m1/s1.
What are the key properties of (1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol?
(1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol has a molecular weight of 416.47 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S,6R,7R)-6-methoxy-3,4-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octane-4,7-diol is sourced from PubChem (CID 23229749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).