(2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol

C25H32O5 — CID 134931156

IUPAC(2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol
SMILESCOc1ccc(COC[C@@H]2O[C@H](COCc3ccccc3)CC/C=C\C[C@H]2O)cc1
InChIInChI=1S/C25H32O5/c1-27-22-14-12-21(13-15-22)17-29-19-25-24(26)11-7-3-6-10-23(30-25)18-28-16-20-8-4-2-5-9-20/h2-5,7-9,12-15,23-26H,6,10-11,16-19H2,1H3/b7-3-/t23-,24+,25-/m0/s1
InChIKeyPFBZCFVMXOPGIN-LKBDWFQJSA-N
MW412.53 g/mol
LogP4.28
Rot. Bonds9

About (2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol

(2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol (PubChem CID 134931156) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol.

Molecular Properties

Compound Name(2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol
PubChem CID134931156
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol
SMILESCOc1ccc(COC[C@@H]2O[C@H](COCc3ccccc3)CC/C=C\C[C@H]2O)cc1
InChIInChI=1S/C25H32O5/c1-27-22-14-12-21(13-15-22)17-29-19-25-24(26)11-7-3-6-10-23(30-25)18-28-16-20-8-4-2-5-9-20/h2-5,7-9,12-15,23-26H,6,10-11,16-19H2,1H3/b7-3-/t23-,24+,25-/m0/s1
InChIKeyPFBZCFVMXOPGIN-LKBDWFQJSA-N
XLogP4.28
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
(4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]oxolane-2,4-diol
CID 171123464
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
(2R,3S,4S,5R,6S)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-ol
CID 10557933
(2R,3R,5S)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-ol
CID 10977493
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093
(2S,3R,4S,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10769142
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol?
The IUPAC name of (2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol (CID 134931156) is (2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol.
What is the SMILES notation for (2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol?
The canonical SMILES for (2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol is COc1ccc(COC[C@@H]2O[C@H](COCc3ccccc3)CC/C=C\C[C@H]2O)cc1.
What is the InChIKey of (2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol?
The InChIKey is PFBZCFVMXOPGIN-LKBDWFQJSA-N. The full InChI is InChI=1S/C25H32O5/c1-27-22-14-12-21(13-15-22)17-29-19-25-24(26)11-7-3-6-10-23(30-25)18-28-16-20-8-4-2-5-9-20/h2-5,7-9,12-15,23-26H,6,10-11,16-19H2,1H3/b7-3-/t23-,24+,25-/m0/s1.
What are the key properties of (2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol?
(2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol has a molecular weight of 412.53 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol is sourced from PubChem (CID 134931156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).