(3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde

C35H34O6 — CID 134469466

IUPAC(3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde
SMILESC[C@H]1O[C@]2(OCc3ccc(C=O)cc32)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H34O6/c1-25-32(37-21-26-11-5-2-6-12-26)33(38-22-27-13-7-3-8-14-27)34(39-23-28-15-9-4-10-16-28)35(41-25)31-19-29(20-36)17-18-30(31)24-40-35/h2-20,25,32-34H,21-24H2,1H3/t25-,32-,33+,34-,35+/m1/s1
InChIKeyUQFGGJWMFDUJCX-QYXUXFTBSA-N
MW550.65 g/mol
LogP6.36
Rot. Bonds10

About (3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde

(3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde (PubChem CID 134469466) has the molecular formula C35H34O6 and a molecular weight of 550.65 g/mol. Its IUPAC name is (3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde.

Molecular Properties

Compound Name(3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde
PubChem CID134469466
Molecular FormulaC35H34O6
Molecular Weight550.65 g/mol
Exact Mass550.24
IUPAC Name(3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde
SMILESC[C@H]1O[C@]2(OCc3ccc(C=O)cc32)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H34O6/c1-25-32(37-21-26-11-5-2-6-12-26)33(38-22-27-13-7-3-8-14-27)34(39-23-28-15-9-4-10-16-28)35(41-25)31-19-29(20-36)17-18-30(31)24-40-35/h2-20,25,32-34H,21-24H2,1H3/t25-,32-,33+,34-,35+/m1/s1
InChIKeyUQFGGJWMFDUJCX-QYXUXFTBSA-N
XLogP6.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1H-2-benzofuran-5-carbaldehyde
CID 86639542
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethynylphenyl)methyl]-6-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
CID 87227148
2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone
CID 59488796
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
(3'R,4'S,5S,5'R,6'R)-3-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7H-thieno[3,2-f][2]benzofuran-5,2'-oxane]
CID 59488803
[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate
CID 67419382
[(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-5-yl]methanol
CID 68510908
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 102374432
(3S,4R,5R)-2,3,5-trimethyl-4-phenylmethoxyoxane
CID 158772730
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde?
The IUPAC name of (3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde (CID 134469466) is (3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde.
What is the SMILES notation for (3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde?
The canonical SMILES for (3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde is C[C@H]1O[C@]2(OCc3ccc(C=O)cc32)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde?
The InChIKey is UQFGGJWMFDUJCX-QYXUXFTBSA-N. The full InChI is InChI=1S/C35H34O6/c1-25-32(37-21-26-11-5-2-6-12-26)33(38-22-27-13-7-3-8-14-27)34(39-23-28-15-9-4-10-16-28)35(41-25)31-19-29(20-36)17-18-30(31)24-40-35/h2-20,25,32-34H,21-24H2,1H3/t25-,32-,33+,34-,35+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde?
(3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde has a molecular weight of 550.65 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'R,6'R)-6'-methyl-3',4',5'-tris(phenylmethoxy)spiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde is sourced from PubChem (CID 134469466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).