(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione

C34H33BO6 — CID 23917915

IUPAC(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
SMILESCOCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1
InChIInChI=1S/C34H33BO6/c1-40-20-24-18-28-32(34(38)27-13-6-5-12-26(27)33(28)37)29-19-35(39)41-30(31(24)29)15-14-23(22-9-3-2-4-10-22)16-21-8-7-11-25(36)17-21/h2-13,16-17,28-30,32,36,39H,14-15,18-20H2,1H3/b23-16-/t28-,29+,30-,32-/m1/s1
InChIKeyVMJAOQOIIBEMHY-CRRFKDNQSA-N
MW548.44 g/mol
LogP5.87
Rot. Bonds7

About (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione

(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (PubChem CID 23917915) has the molecular formula C34H33BO6 and a molecular weight of 548.44 g/mol. Its IUPAC name is (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione.

Molecular Properties

Compound Name(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
PubChem CID23917915
Molecular FormulaC34H33BO6
Molecular Weight548.44 g/mol
Exact Mass548.24
IUPAC Name(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
SMILESCOCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1
InChIInChI=1S/C34H33BO6/c1-40-20-24-18-28-32(34(38)27-13-6-5-12-26(27)33(28)37)29-19-35(39)41-30(31(24)29)15-14-23(22-9-3-2-4-10-22)16-21-8-7-11-25(36)17-21/h2-13,16-17,28-30,32,36,39H,14-15,18-20H2,1H3/b23-16-/t28-,29+,30-,32-/m1/s1
InChIKeyVMJAOQOIIBEMHY-CRRFKDNQSA-N
XLogP5.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione with MolForge

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Related Compounds

(4R,6aR,12aS,12bR)-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 23775847
methyl (4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23889978
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-5-(methoxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23973971
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135598406
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 23804960
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23974024
(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23862207
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-8-methyl-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23973991
6-[(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23833979
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135707514
(4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135754760
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135555749

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The IUPAC name of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (CID 23917915) is (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione.
What is the SMILES notation for (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The canonical SMILES for (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is COCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1.
What is the InChIKey of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The InChIKey is VMJAOQOIIBEMHY-CRRFKDNQSA-N. The full InChI is InChI=1S/C34H33BO6/c1-40-20-24-18-28-32(34(38)27-13-6-5-12-26(27)33(28)37)29-19-35(39)41-30(31(24)29)15-14-23(22-9-3-2-4-10-22)16-21-8-7-11-25(36)17-21/h2-13,16-17,28-30,32,36,39H,14-15,18-20H2,1H3/b23-16-/t28-,29+,30-,32-/m1/s1.
What are the key properties of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione has a molecular weight of 548.44 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is sourced from PubChem (CID 23917915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).