(2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde

C39H42O7 — CID 122451115

IUPAC(2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde
SMILESCCc1ccc(C2(OC)O[C@H](C=O)[C@@H](C)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C39H42O7/c1-4-31-16-17-33(23-32(31)21-30-15-18-34-35(22-30)43-20-19-42-34)39(41-3)38(45-26-29-13-9-6-10-14-29)37(27(2)36(24-40)46-39)44-25-28-11-7-5-8-12-28/h5-18,22-24,27,36-38H,4,19-21,25-26H2,1-3H3/t27-,36-,37+,38-,39?/m1/s1
InChIKeyJVLVKHXIFNLKBR-HIAREAKFSA-N
MW622.76 g/mol
LogP6.81
Rot. Bonds12

About (2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde

(2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde (PubChem CID 122451115) has the molecular formula C39H42O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde
PubChem CID122451115
Molecular FormulaC39H42O7
Molecular Weight622.76 g/mol
Exact Mass622.29
IUPAC Name(2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde
SMILESCCc1ccc(C2(OC)O[C@H](C=O)[C@@H](C)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C39H42O7/c1-4-31-16-17-33(23-32(31)21-30-15-18-34-35(22-30)43-20-19-42-34)39(41-3)38(45-26-29-13-9-6-10-14-29)37(27(2)36(24-40)46-39)44-25-28-11-7-5-8-12-28/h5-18,22-24,27,36-38H,4,19-21,25-26H2,1-3H3/t27-,36-,37+,38-,39?/m1/s1
InChIKeyJVLVKHXIFNLKBR-HIAREAKFSA-N
XLogP6.81
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123647819
[(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 122451109
(2S,3R,4S,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(hydroxymethyl)-6-methyloxane-2,3,4,5-tetrol
CID 122462078
(3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 122439109
(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 145093462
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 144747191
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123655223
[(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 144798098
[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 77386931
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol
CID 70872926
(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol
CID 159837773
(3'R,4S,4'S,5'R,6'R)-6-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[2,3-dihydrochromene-4,2'-oxane]
CID 86621845

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde?
The IUPAC name of (2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde (CID 122451115) is (2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde.
What is the SMILES notation for (2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde?
The canonical SMILES for (2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde is CCc1ccc(C2(OC)O[C@H](C=O)[C@@H](C)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde?
The InChIKey is JVLVKHXIFNLKBR-HIAREAKFSA-N. The full InChI is InChI=1S/C39H42O7/c1-4-31-16-17-33(23-32(31)21-30-15-18-34-35(22-30)43-20-19-42-34)39(41-3)38(45-26-29-13-9-6-10-14-29)37(27(2)36(24-40)46-39)44-25-28-11-7-5-8-12-28/h5-18,22-24,27,36-38H,4,19-21,25-26H2,1-3H3/t27-,36-,37+,38-,39?/m1/s1.
What are the key properties of (2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde?
(2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde has a molecular weight of 622.76 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde is sourced from PubChem (CID 122451115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).