(2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde

C28H36O5 — CID 24796955

IUPAC(2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde
SMILESCOc1ccc(CO[C@@H]2C/C(C)=C\[C@@H](C)[C@@H]([C@H](C)COCc3ccccc3)O[C@@H]2C=O)cc1
InChIInChI=1S/C28H36O5/c1-20-14-21(2)28(22(3)17-31-18-23-8-6-5-7-9-23)33-27(16-29)26(15-20)32-19-24-10-12-25(30-4)13-11-24/h5-14,16,21-22,26-28H,15,17-19H2,1-4H3/b20-14-/t21-,22-,26-,27-,28+/m1/s1
InChIKeyXNNPKMQVXFNTLE-CNOSTBOUSA-N
MW452.59 g/mol
LogP5.37
Rot. Bonds10

About (2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde

(2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde (PubChem CID 24796955) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is (2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde
PubChem CID24796955
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Name(2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde
SMILESCOc1ccc(CO[C@@H]2C/C(C)=C\[C@@H](C)[C@@H]([C@H](C)COCc3ccccc3)O[C@@H]2C=O)cc1
InChIInChI=1S/C28H36O5/c1-20-14-21(2)28(22(3)17-31-18-23-8-6-5-7-9-23)33-27(16-29)26(15-20)32-19-24-10-12-25(30-4)13-11-24/h5-14,16,21-22,26-28H,15,17-19H2,1-4H3/b20-14-/t21-,22-,26-,27-,28+/m1/s1
InChIKeyXNNPKMQVXFNTLE-CNOSTBOUSA-N
XLogP5.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3,5-dimethyl-2-[(2R)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran-6-ol
CID 11807969
(3R)-3-[(2R,3R,5R,6R)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methoxy]propanal
CID 11191617
(2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine
CID 24814944
(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11016031
(2R,3S)-6-methoxy-3-methyl-2-[(2S)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran
CID 11572647
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 88524591
(4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one
CID 10963449
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
(2R,3S,4S,5S,6S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxane
CID 101344107
(1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol
CID 101016068
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde?
The IUPAC name of (2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde (CID 24796955) is (2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde.
What is the SMILES notation for (2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde?
The canonical SMILES for (2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde is COc1ccc(CO[C@@H]2C/C(C)=C\[C@@H](C)[C@@H]([C@H](C)COCc3ccccc3)O[C@@H]2C=O)cc1.
What is the InChIKey of (2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde?
The InChIKey is XNNPKMQVXFNTLE-CNOSTBOUSA-N. The full InChI is InChI=1S/C28H36O5/c1-20-14-21(2)28(22(3)17-31-18-23-8-6-5-7-9-23)33-27(16-29)26(15-20)32-19-24-10-12-25(30-4)13-11-24/h5-14,16,21-22,26-28H,15,17-19H2,1-4H3/b20-14-/t21-,22-,26-,27-,28+/m1/s1.
What are the key properties of (2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde?
(2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde has a molecular weight of 452.59 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde is sourced from PubChem (CID 24796955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).