(3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane

C28H34O5 — CID 70964490

IUPAC(3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
SMILESCOC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]1(C)OCC1=CC=CCC1
InChIInChI=1S/C28H34O5/c1-28(32-20-24-16-10-5-11-17-24)26(31-19-23-14-8-4-9-15-23)25(33-27(28)29-2)21-30-18-22-12-6-3-7-13-22/h3-10,12-16,25-27H,11,17-21H2,1-2H3/t25-,26-,27?,28-/m1/s1
InChIKeyWJZCBXSHQPQHNF-XSKUQLBKSA-N
MW450.58 g/mol
LogP5.21
Rot. Bonds11

About (3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane

(3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane (PubChem CID 70964490) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is (3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane.

Molecular Properties

Compound Name(3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
PubChem CID70964490
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name(3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
SMILESCOC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]1(C)OCC1=CC=CCC1
InChIInChI=1S/C28H34O5/c1-28(32-20-24-16-10-5-11-17-24)26(31-19-23-14-8-4-9-15-23)25(33-27(28)29-2)21-30-18-22-12-6-3-7-13-22/h3-10,12-16,25-27H,11,17-21H2,1-2H3/t25-,26-,27?,28-/m1/s1
InChIKeyWJZCBXSHQPQHNF-XSKUQLBKSA-N
XLogP5.21
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4R,5R)-2,3-dimethyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 58759413
(2S,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118108846
(4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 163445838
N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide
CID 86711793
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(4S,5R)-5-ethenyl-2-methoxy-3,3-dimethyl-4-phenylmethoxyoxolane
CID 102188861
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane?
The IUPAC name of (3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane (CID 70964490) is (3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane.
What is the SMILES notation for (3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane?
The canonical SMILES for (3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane is COC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]1(C)OCC1=CC=CCC1.
What is the InChIKey of (3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane?
The InChIKey is WJZCBXSHQPQHNF-XSKUQLBKSA-N. The full InChI is InChI=1S/C28H34O5/c1-28(32-20-24-16-10-5-11-17-24)26(31-19-23-14-8-4-9-15-23)25(33-27(28)29-2)21-30-18-22-12-6-3-7-13-22/h3-10,12-16,25-27H,11,17-21H2,1-2H3/t25-,26-,27?,28-/m1/s1.
What are the key properties of (3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane?
(3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane has a molecular weight of 450.58 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane is sourced from PubChem (CID 70964490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).