(2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one

C21H25NO4 — CID 162658220

IUPAC(2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one
SMILESC/C=C/C[C@H](C)C[C@]1(C)Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2[C@@H]1O
InChIInChI=1S/C21H25NO4/c1-4-5-6-13(2)11-21(3)19(24)17-18(26-21)16(12-22-20(17)25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,19,23-24H,6,11H2,1-3H3,(H,22,25)/b5-4+/t13-,19-,21-/m0/s1
InChIKeyYEPWHNWXZSEUJV-FHPWBMGPSA-N
MW355.43 g/mol
LogP3.92
Rot. Bonds5

About (2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one

(2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one (PubChem CID 162658220) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one
PubChem CID162658220
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one
SMILESC/C=C/C[C@H](C)C[C@]1(C)Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2[C@@H]1O
InChIInChI=1S/C21H25NO4/c1-4-5-6-13(2)11-21(3)19(24)17-18(26-21)16(12-22-20(17)25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,19,23-24H,6,11H2,1-3H3,(H,22,25)/b5-4+/t13-,19-,21-/m0/s1
InChIKeyYEPWHNWXZSEUJV-FHPWBMGPSA-N
XLogP3.92
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one?
The IUPAC name of (2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one (CID 162658220) is (2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one.
What is the SMILES notation for (2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one?
The canonical SMILES for (2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one is C/C=C/C[C@H](C)C[C@]1(C)Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2[C@@H]1O.
What is the InChIKey of (2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one?
The InChIKey is YEPWHNWXZSEUJV-FHPWBMGPSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-5-6-13(2)11-21(3)19(24)17-18(26-21)16(12-22-20(17)25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,19,23-24H,6,11H2,1-3H3,(H,22,25)/b5-4+/t13-,19-,21-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one?
(2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one has a molecular weight of 355.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[(E,2S)-2-methylhex-4-enyl]-3,5-dihydrofuro[3,2-c]pyridin-4-one is sourced from PubChem (CID 162658220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).