[(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol

C28H30O6 — CID 174043893

IUPAC[(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
SMILESOC[C@@]12COC(O1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C28H30O6/c29-19-28-20-33-27(34-28)25(31-17-22-12-6-2-7-13-22)24(30-16-21-10-4-1-5-11-21)26(28)32-18-23-14-8-3-9-15-23/h1-15,24-27,29H,16-20H2/t24-,25+,26+,27?,28+/m1/s1
InChIKeyMFLASGWZYKBHHR-XDMDTZEDSA-N
MW462.54 g/mol
LogP3.86
Rot. Bonds10

About [(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol

[(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol (PubChem CID 174043893) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is [(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
PubChem CID174043893
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Name[(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
SMILESOC[C@@]12COC(O1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C28H30O6/c29-19-28-20-33-27(34-28)25(31-17-22-12-6-2-7-13-22)24(30-16-21-10-4-1-5-11-21)26(28)32-18-23-14-8-3-9-15-23/h1-15,24-27,29H,16-20H2/t24-,25+,26+,27?,28+/m1/s1
InChIKeyMFLASGWZYKBHHR-XDMDTZEDSA-N
XLogP3.86
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol with MolForge

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Related Compounds

1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 175814044
2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 175814041
(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 163488560
[(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 140600133
[(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate
CID 102245632
[(5S,7R,8R)-7-methoxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methanol
CID 59895841
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[(1R,2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]methanol
CID 102472874
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
(5S,6S,7R,8R)-5,6,7,8-tetrakis(phenylmethoxy)-4-oxa-1,2-diazaspiro[2.5]oct-1-ene
CID 10886007
(1R,4R,5R,6S,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-ol
CID 10947855
[(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 13009662

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?
The IUPAC name of [(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol (CID 174043893) is [(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol.
What is the SMILES notation for [(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?
The canonical SMILES for [(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol is OC[C@@]12COC(O1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of [(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?
The InChIKey is MFLASGWZYKBHHR-XDMDTZEDSA-N. The full InChI is InChI=1S/C28H30O6/c29-19-28-20-33-27(34-28)25(31-17-22-12-6-2-7-13-22)24(30-16-21-10-4-1-5-11-21)26(28)32-18-23-14-8-3-9-15-23/h1-15,24-27,29H,16-20H2/t24-,25+,26+,27?,28+/m1/s1.
What are the key properties of [(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?
[(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol has a molecular weight of 462.54 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol is sourced from PubChem (CID 174043893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).