(4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione

C45H49BO6Si — CID 23746710

IUPAC(4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
SMILESCC/C(=C\c1ccc(O)cc1)CC[C@H]1OB(O)C[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)c3ccccc3C(=O)[C@H]12
InChIInChI=1S/C45H49BO6Si/c1-5-30(26-31-20-23-33(47)24-21-31)22-25-40-41-32(29-51-53(45(2,3)4,34-14-8-6-9-15-34)35-16-10-7-11-17-35)27-38-42(39(41)28-46(50)52-40)44(49)37-19-13-12-18-36(37)43(38)48/h6-21,23-24,26,38-40,42,47,50H,5,22,25,27-29H2,1-4H3/b30-26+/t38-,39+,40-,42-/m1/s1
InChIKeyNTUREEQOPFGZQN-TZADGQCZSA-N
MW724.78 g/mol
LogP8.05
Rot. Bonds10

About (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione

(4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (PubChem CID 23746710) has the molecular formula C45H49BO6Si and a molecular weight of 724.78 g/mol. Its IUPAC name is (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione.

Molecular Properties

Compound Name(4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
PubChem CID23746710
Molecular FormulaC45H49BO6Si
Molecular Weight724.78 g/mol
Exact Mass724.34
IUPAC Name(4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
SMILESCC/C(=C\c1ccc(O)cc1)CC[C@H]1OB(O)C[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)c3ccccc3C(=O)[C@H]12
InChIInChI=1S/C45H49BO6Si/c1-5-30(26-31-20-23-33(47)24-21-31)22-25-40-41-32(29-51-53(45(2,3)4,34-14-8-6-9-15-34)35-16-10-7-11-17-35)27-38-42(39(41)28-46(50)52-40)44(49)37-19-13-12-18-36(37)43(38)48/h6-21,23-24,26,38-40,42,47,50H,5,22,25,27-29H2,1-4H3/b30-26+/t38-,39+,40-,42-/m1/s1
InChIKeyNTUREEQOPFGZQN-TZADGQCZSA-N
XLogP8.05
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.78
LogP ≤ 58.05
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'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The IUPAC name of (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (CID 23746710) is (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-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)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The canonical SMILES for (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is CC/C(=C\c1ccc(O)cc1)CC[C@H]1OB(O)C[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)c3ccccc3C(=O)[C@H]12.
What is the InChIKey of (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The InChIKey is NTUREEQOPFGZQN-TZADGQCZSA-N. The full InChI is InChI=1S/C45H49BO6Si/c1-5-30(26-31-20-23-33(47)24-21-31)22-25-40-41-32(29-51-53(45(2,3)4,34-14-8-6-9-15-34)35-16-10-7-11-17-35)27-38-42(39(41)28-46(50)52-40)44(49)37-19-13-12-18-36(37)43(38)48/h6-21,23-24,26,38-40,42,47,50H,5,22,25,27-29H2,1-4H3/b30-26+/t38-,39+,40-,42-/m1/s1.
What are the key properties of (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
(4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione has a molecular weight of 724.78 g/mol, XLogP of 8.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is sourced from PubChem (CID 23746710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).