(3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione

C22H22BNO6S — CID 23747712

IUPAC(3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](CC(CO)=C3B(O)O[C@H](c4ccc(O)cc4)C[C@H]32)C(=O)N1Cc1cccs1
InChIInChI=1S/C22H22BNO6S/c25-11-13-8-17-19(22(28)24(21(17)27)10-15-2-1-7-31-15)16-9-18(30-23(29)20(13)16)12-3-5-14(26)6-4-12/h1-7,16-19,25-26,29H,8-11H2/t16-,17-,18-,19+/m0/s1
InChIKeyHAXPHLOZEQSKGR-CADBVGFASA-N
MW439.30 g/mol
LogP2.05
Rot. Bonds4

About (3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione

(3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (PubChem CID 23747712) has the molecular formula C22H22BNO6S and a molecular weight of 439.30 g/mol. Its IUPAC name is (3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
PubChem CID23747712
Molecular FormulaC22H22BNO6S
Molecular Weight439.30 g/mol
Exact Mass439.13
IUPAC Name(3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](CC(CO)=C3B(O)O[C@H](c4ccc(O)cc4)C[C@H]32)C(=O)N1Cc1cccs1
InChIInChI=1S/C22H22BNO6S/c25-11-13-8-17-19(22(28)24(21(17)27)10-15-2-1-7-31-15)16-9-18(30-23(29)20(13)16)12-3-5-14(26)6-4-12/h1-7,16-19,25-26,29H,8-11H2/t16-,17-,18-,19+/m0/s1
InChIKeyHAXPHLOZEQSKGR-CADBVGFASA-N
XLogP2.05
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The IUPAC name of (3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (CID 23747712) is (3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is O=C1[C@H]2[C@H](CC(CO)=C3B(O)O[C@H](c4ccc(O)cc4)C[C@H]32)C(=O)N1Cc1cccs1.
What is the InChIKey of (3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The InChIKey is HAXPHLOZEQSKGR-CADBVGFASA-N. The full InChI is InChI=1S/C22H22BNO6S/c25-11-13-8-17-19(22(28)24(21(17)27)10-15-2-1-7-31-15)16-9-18(30-23(29)20(13)16)12-3-5-14(26)6-4-12/h1-7,16-19,25-26,29H,8-11H2/t16-,17-,18-,19+/m0/s1.
What are the key properties of (3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
(3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione has a molecular weight of 439.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8S,9aS,9bR)-6-hydroxy-5-(hydroxymethyl)-8-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is sourced from PubChem (CID 23747712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).