4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol

C21H28BIO7S — CID 23746660

IUPAC4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol
SMILESCCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OB(O)C[C@H]2C1=C(CO)CS2(=O)=O
InChIInChI=1S/C21H28BIO7S/c1-3-4-13(7-14-8-16(23)21(25)18(9-14)29-2)5-6-17-20-15(11-24)12-31(27,28)19(20)10-22(26)30-17/h7-9,17,19,24-26H,3-6,10-12H2,1-2H3/b13-7+/t17-,19+/m1/s1
InChIKeyYKGNJHKEFSHMNA-INDQBGCHSA-N
MW562.23 g/mol
LogP2.93
Rot. Bonds8

About 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol

4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol (PubChem CID 23746660) has the molecular formula C21H28BIO7S and a molecular weight of 562.23 g/mol. Its IUPAC name is 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol
PubChem CID23746660
Molecular FormulaC21H28BIO7S
Molecular Weight562.23 g/mol
Exact Mass562.07
IUPAC Name4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol
SMILESCCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OB(O)C[C@H]2C1=C(CO)CS2(=O)=O
InChIInChI=1S/C21H28BIO7S/c1-3-4-13(7-14-8-16(23)21(25)18(9-14)29-2)5-6-17-20-15(11-24)12-31(27,28)19(20)10-22(26)30-17/h7-9,17,19,24-26H,3-6,10-12H2,1-2H3/b13-7+/t17-,19+/m1/s1
InChIKeyYKGNJHKEFSHMNA-INDQBGCHSA-N
XLogP2.93
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.23
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol with MolForge

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Related Compounds

4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol
CID 23889855
4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-(phenoxymethyl)-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol
CID 23945778
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-(methoxymethyl)-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23746975
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918189
4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2,6-dimethylphenol
CID 23862063
4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol
CID 23973835
6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23946139
2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol
CID 23917834
[5-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]furan-2-yl]methanol
CID 23862059
(4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23946124
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946737
4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol
CID 23804913

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol?
The IUPAC name of 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol (CID 23746660) is 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol.
What is the SMILES notation for 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol?
The canonical SMILES for 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol is CCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OB(O)C[C@H]2C1=C(CO)CS2(=O)=O.
What is the InChIKey of 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol?
The InChIKey is YKGNJHKEFSHMNA-INDQBGCHSA-N. The full InChI is InChI=1S/C21H28BIO7S/c1-3-4-13(7-14-8-16(23)21(25)18(9-14)29-2)5-6-17-20-15(11-24)12-31(27,28)19(20)10-22(26)30-17/h7-9,17,19,24-26H,3-6,10-12H2,1-2H3/b13-7+/t17-,19+/m1/s1.
What are the key properties of 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol?
4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol has a molecular weight of 562.23 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol is sourced from PubChem (CID 23746660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).