[(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate

C26H33IO10 — CID 11354135

IUPAC[(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate
SMILESCOc1ccc(CO[C@]23CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2[C@@](C)([C@H](I)CC2OCCO2)OC3=O)cc1
InChIInChI=1S/C26H33IO10/c1-15(28)35-19-9-10-26(34-14-17-5-7-18(31-4)8-6-17)23(22(19)36-16(2)29)25(3,37-24(26)30)20(27)13-21-32-11-12-33-21/h5-8,19-23H,9-14H2,1-4H3/t19-,20-,22-,23-,25-,26-/m1/s1
InChIKeyJIHMQJAGAYROMM-NPBASNHRSA-N
MW632.44 g/mol
LogP3.11
Rot. Bonds9

About [(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate

[(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate (PubChem CID 11354135) has the molecular formula C26H33IO10 and a molecular weight of 632.44 g/mol. Its IUPAC name is [(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate
PubChem CID11354135
Molecular FormulaC26H33IO10
Molecular Weight632.44 g/mol
Exact Mass632.11
IUPAC Name[(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate
SMILESCOc1ccc(CO[C@]23CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2[C@@](C)([C@H](I)CC2OCCO2)OC3=O)cc1
InChIInChI=1S/C26H33IO10/c1-15(28)35-19-9-10-26(34-14-17-5-7-18(31-4)8-6-17)23(22(19)36-16(2)29)25(3,37-24(26)30)20(27)13-21-32-11-12-33-21/h5-8,19-23H,9-14H2,1-4H3/t19-,20-,22-,23-,25-,26-/m1/s1
InChIKeyJIHMQJAGAYROMM-NPBASNHRSA-N
XLogP3.11
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate?
The IUPAC name of [(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate (CID 11354135) is [(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate.
What is the SMILES notation for [(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate?
The canonical SMILES for [(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate is COc1ccc(CO[C@]23CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2[C@@](C)([C@H](I)CC2OCCO2)OC3=O)cc1.
What is the InChIKey of [(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate?
The InChIKey is JIHMQJAGAYROMM-NPBASNHRSA-N. The full InChI is InChI=1S/C26H33IO10/c1-15(28)35-19-9-10-26(34-14-17-5-7-18(31-4)8-6-17)23(22(19)36-16(2)29)25(3,37-24(26)30)20(27)13-21-32-11-12-33-21/h5-8,19-23H,9-14H2,1-4H3/t19-,20-,22-,23-,25-,26-/m1/s1.
What are the key properties of [(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate?
[(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate has a molecular weight of 632.44 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate is sourced from PubChem (CID 11354135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).