6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid

C27H36BNO7 — CID 23834793

IUPAC6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid
SMILESCCCC1=C2B(O)O[C@H](c3cc(C)c(O)c(C)c3)C[C@H]2[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2C1
InChIInChI=1S/C27H36BNO7/c1-4-8-17-13-20-23(27(34)29(26(20)33)10-7-5-6-9-22(30)31)19-14-21(36-28(35)24(17)19)18-11-15(2)25(32)16(3)12-18/h11-12,19-21,23,32,35H,4-10,13-14H2,1-3H3,(H,30,31)/t19-,20-,21-,23+/m0/s1
InChIKeyHNEYEHNILHYDLW-VVSUKSJXSA-N
MW497.40 g/mol
LogP3.85
Rot. Bonds9

About 6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid

6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid (PubChem CID 23834793) has the molecular formula C27H36BNO7 and a molecular weight of 497.40 g/mol. Its IUPAC name is 6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid
PubChem CID23834793
Molecular FormulaC27H36BNO7
Molecular Weight497.40 g/mol
Exact Mass497.26
IUPAC Name6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid
SMILESCCCC1=C2B(O)O[C@H](c3cc(C)c(O)c(C)c3)C[C@H]2[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2C1
InChIInChI=1S/C27H36BNO7/c1-4-8-17-13-20-23(27(34)29(26(20)33)10-7-5-6-9-22(30)31)19-14-21(36-28(35)24(17)19)18-11-15(2)25(32)16(3)12-18/h11-12,19-21,23,32,35H,4-10,13-14H2,1-3H3,(H,30,31)/t19-,20-,21-,23+/m0/s1
InChIKeyHNEYEHNILHYDLW-VVSUKSJXSA-N
XLogP3.85
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23946892
(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(methoxymethyl)-2-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23863115
6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
CID 23891008
(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-5-methyl-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23918959
(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23806021
(3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23747751
6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(hydroxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23746869
6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23747454
(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-5-(methoxymethyl)-2-(3-nitrophenyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23946898
6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23746758
(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23834775
(3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23806005

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid?
The IUPAC name of 6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid (CID 23834793) is 6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid is CCCC1=C2B(O)O[C@H](c3cc(C)c(O)c(C)c3)C[C@H]2[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2C1.
What is the InChIKey of 6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid?
The InChIKey is HNEYEHNILHYDLW-VVSUKSJXSA-N. The full InChI is InChI=1S/C27H36BNO7/c1-4-8-17-13-20-23(27(34)29(26(20)33)10-7-5-6-9-22(30)31)19-14-21(36-28(35)24(17)19)18-11-15(2)25(32)16(3)12-18/h11-12,19-21,23,32,35H,4-10,13-14H2,1-3H3,(H,30,31)/t19-,20-,21-,23+/m0/s1.
What are the key properties of 6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid?
6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid has a molecular weight of 497.40 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 23834793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).