(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde

C34H32O6S — CID 11039066

IUPAC(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde
SMILESO=CC1=C([S@](=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C34H32O6S/c35-21-30-34(41(36)29-19-11-4-12-20-29)33(39-24-28-17-9-3-10-18-28)32(38-23-27-15-7-2-8-16-27)31(40-30)25-37-22-26-13-5-1-6-14-26/h1-21,31-33H,22-25H2/t31-,32+,33+,41-/m1/s1
InChIKeyCCQSPAXZPBQWCX-ORLQTSJNSA-N
MW568.69 g/mol
LogP5.99
Rot. Bonds13

About (2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde

(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde (PubChem CID 11039066) has the molecular formula C34H32O6S and a molecular weight of 568.69 g/mol. Its IUPAC name is (2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde.

Molecular Properties

Compound Name(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde
PubChem CID11039066
Molecular FormulaC34H32O6S
Molecular Weight568.69 g/mol
Exact Mass568.19
IUPAC Name(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde
SMILESO=CC1=C([S@](=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C34H32O6S/c35-21-30-34(41(36)29-19-11-4-12-20-29)33(39-24-28-17-9-3-10-18-28)32(38-23-27-15-7-2-8-16-27)31(40-30)25-37-22-26-13-5-1-6-14-26/h1-21,31-33H,22-25H2/t31-,32+,33+,41-/m1/s1
InChIKeyCCQSPAXZPBQWCX-ORLQTSJNSA-N
XLogP5.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 55.99
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

(2R,3S,4S)-5-(benzenesulfinyl)-6-[(1R)-2,2-diethoxy-1-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 14587950
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carbaldehyde
CID 73085234
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3S,4S,5R,6R)-2-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 152748435
(2Z,3S,4R,5R)-2-(1-fluoroethylidene)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 71614064
(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
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 85318993
3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 77175213

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde?
The IUPAC name of (2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde (CID 11039066) is (2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde.
What is the SMILES notation for (2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde?
The canonical SMILES for (2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde is O=CC1=C([S@](=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde?
The InChIKey is CCQSPAXZPBQWCX-ORLQTSJNSA-N. The full InChI is InChI=1S/C34H32O6S/c35-21-30-34(41(36)29-19-11-4-12-20-29)33(39-24-28-17-9-3-10-18-28)32(38-23-27-15-7-2-8-16-27)31(40-30)25-37-22-26-13-5-1-6-14-26/h1-21,31-33H,22-25H2/t31-,32+,33+,41-/m1/s1.
What are the key properties of (2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde?
(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde has a molecular weight of 568.69 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[(R)-phenylsulfinyl]-3,4-dihydro-2H-pyran-6-carbaldehyde is sourced from PubChem (CID 11039066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).