(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol

C27H29NO4 — CID 135671111

IUPAC(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1)c1ccccn1)[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C27H29NO4/c1-3-24(27(31)20-9-14-23(32-2)15-10-20)26(30)16-11-21(25-6-4-5-17-28-25)18-19-7-12-22(29)13-8-19/h3-10,12-15,17-18,24,26-27,29-31H,1,11,16H2,2H3/b21-18-/t24-,26-,27-/m1/s1
InChIKeyXTJVUQSMRSZRKI-CXNMRDHTSA-N
MW431.53 g/mol
LogP5.01
Rot. Bonds10

About (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol

(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol (PubChem CID 135671111) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol.

Molecular Properties

Compound Name(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol
PubChem CID135671111
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1)c1ccccn1)[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C27H29NO4/c1-3-24(27(31)20-9-14-23(32-2)15-10-20)26(30)16-11-21(25-6-4-5-17-28-25)18-19-7-12-22(29)13-8-19/h3-10,12-15,17-18,24,26-27,29-31H,1,11,16H2,2H3/b21-18-/t24-,26-,27-/m1/s1
InChIKeyXTJVUQSMRSZRKI-CXNMRDHTSA-N
XLogP5.01
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol
CID 135744992
(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol
CID 23918855
(Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol
CID 23974844
(Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol
CID 135757708
(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol
CID 135671112
ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate
CID 135846898
(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol
CID 23747634
2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine
CID 173484560
4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
CID 135811006
(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135779567
4-[5-(4-methoxyphenyl)pent-1-en-3-yl]phenol
CID 143987033

Frequently Asked Questions

What is the IUPAC name of (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol?
The IUPAC name of (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol (CID 135671111) is (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol.
What is the SMILES notation for (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol?
The canonical SMILES for (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol is C=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1)c1ccccn1)[C@H](O)c1ccc(OC)cc1.
What is the InChIKey of (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol?
The InChIKey is XTJVUQSMRSZRKI-CXNMRDHTSA-N. The full InChI is InChI=1S/C27H29NO4/c1-3-24(27(31)20-9-14-23(32-2)15-10-20)26(30)16-11-21(25-6-4-5-17-28-25)18-19-7-12-22(29)13-8-19/h3-10,12-15,17-18,24,26-27,29-31H,1,11,16H2,2H3/b21-18-/t24-,26-,27-/m1/s1.
What are the key properties of (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol?
(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol has a molecular weight of 431.53 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol is sourced from PubChem (CID 135671111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).