[(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

C46H48O7 — CID 70872900

IUPAC[(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
SMILESCCc1ccc([C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2OCc2ccccc2)cc1C(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C46H48O7/c1-2-36-23-24-38(27-39(36)42(37-21-13-6-14-22-37)41-32-48-25-26-49-41)43-45(51-30-34-17-9-4-10-18-34)46(52-31-35-19-11-5-12-20-35)44(40(28-47)53-43)50-29-33-15-7-3-8-16-33/h3-13,15-21,23-27,32,40,42-47H,2,14,22,28-31H2,1H3/t40-,42?,43+,44-,45?,46-/m1/s1
InChIKeySFSKYQLTQCOYCL-XRIHFRFYSA-N
MW712.88 g/mol
LogP9.16
Rot. Bonds15

About [(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

[(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 70872900) has the molecular formula C46H48O7 and a molecular weight of 712.88 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
PubChem CID70872900
Molecular FormulaC46H48O7
Molecular Weight712.88 g/mol
Exact Mass712.34
IUPAC Name[(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
SMILESCCc1ccc([C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2OCc2ccccc2)cc1C(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C46H48O7/c1-2-36-23-24-38(27-39(36)42(37-21-13-6-14-22-37)41-32-48-25-26-49-41)43-45(51-30-34-17-9-4-10-18-34)46(52-31-35-19-11-5-12-20-35)44(40(28-47)53-43)50-29-33-15-7-3-8-16-33/h3-13,15-21,23-27,32,40,42-47H,2,14,22,28-31H2,1H3/t40-,42?,43+,44-,45?,46-/m1/s1
InChIKeySFSKYQLTQCOYCL-XRIHFRFYSA-N
XLogP9.16
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.88
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid
CID 58242648
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
[(2S,4S,6S)-3-methyl-6-phenyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90128354
2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde
CID 58242570
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[(2R,3S,4R,5S,6R)-6-pent-1-ynyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11641847
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
[(2R,3S,4S,5R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11576051
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
[(2R,3R,4S,5R)-5-(bromomethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 13009797

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of [(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (CID 70872900) is [(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is CCc1ccc([C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2OCc2ccccc2)cc1C(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is SFSKYQLTQCOYCL-XRIHFRFYSA-N. The full InChI is InChI=1S/C46H48O7/c1-2-36-23-24-38(27-39(36)42(37-21-13-6-14-22-37)41-32-48-25-26-49-41)43-45(51-30-34-17-9-4-10-18-34)46(52-31-35-19-11-5-12-20-35)44(40(28-47)53-43)50-29-33-15-7-3-8-16-33/h3-13,15-21,23-27,32,40,42-47H,2,14,22,28-31H2,1H3/t40-,42?,43+,44-,45?,46-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
[(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 712.88 g/mol, XLogP of 9.16, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-6-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 70872900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).