(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde

C36H38O7 — CID 10579163

IUPAC(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](C=O)[C@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C36H38O7/c1-38-30-17-13-28(14-18-30)24-41-34-32(21-37)33(40-22-26-9-5-3-6-10-26)35(42-23-27-11-7-4-8-12-27)36(34)43-25-29-15-19-31(39-2)20-16-29/h3-21,32-36H,22-25H2,1-2H3/t32-,33+,34+,35-,36-/m0/s1
InChIKeyHIFSMFXAVHKQDU-PYHSBISQSA-N
MW582.69 g/mol
LogP6.17
Rot. Bonds15

About (1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde

(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde (PubChem CID 10579163) has the molecular formula C36H38O7 and a molecular weight of 582.69 g/mol. Its IUPAC name is (1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
PubChem CID10579163
Molecular FormulaC36H38O7
Molecular Weight582.69 g/mol
Exact Mass582.26
IUPAC Name(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](C=O)[C@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C36H38O7/c1-38-30-17-13-28(14-18-30)24-41-34-32(21-37)33(40-22-26-9-5-3-6-10-26)35(42-23-27-11-7-4-8-12-27)36(34)43-25-29-15-19-31(39-2)20-16-29/h3-21,32-36H,22-25H2,1-2H3/t32-,33+,34+,35-,36-/m0/s1
InChIKeyHIFSMFXAVHKQDU-PYHSBISQSA-N
XLogP6.17
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 56.17
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

1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
(2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde
CID 10555028
(1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 11734590
dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate
CID 11216804
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
CID 11060387
(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
CID 46845459
3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carbaldehyde
CID 118050407
[3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane
CID 10329091

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde?
The IUPAC name of (1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde (CID 10579163) is (1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde.
What is the SMILES notation for (1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde?
The canonical SMILES for (1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde is COc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](C=O)[C@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of (1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde?
The InChIKey is HIFSMFXAVHKQDU-PYHSBISQSA-N. The full InChI is InChI=1S/C36H38O7/c1-38-30-17-13-28(14-18-30)24-41-34-32(21-37)33(40-22-26-9-5-3-6-10-26)35(42-23-27-11-7-4-8-12-27)36(34)43-25-29-15-19-31(39-2)20-16-29/h3-21,32-36H,22-25H2,1-2H3/t32-,33+,34+,35-,36-/m0/s1.
What are the key properties of (1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde?
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde has a molecular weight of 582.69 g/mol, XLogP of 6.17, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde is sourced from PubChem (CID 10579163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).