(1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione

C39H51IO8 — CID 164674683

IUPAC(1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione
SMILESCOc1ccc(CO[C@@H]2CC(=O)C[C@@H]3CCC[C@H](C[C@@H](C)/C=C/[C@H](C)[C@H](/C=C/I)OC(=O)C[C@@H](OCc4ccc(OC)cc4)C2)O3)cc1
InChIInChI=1S/C39H51IO8/c1-27-8-9-28(2)38(18-19-40)48-39(42)24-37(46-26-30-12-16-33(44-4)17-13-30)23-36(45-25-29-10-14-32(43-3)15-11-29)22-31(41)21-35-7-5-6-34(20-27)47-35/h8-19,27-28,34-38H,5-7,20-26H2,1-4H3/b9-8+,19-18+/t27-,28-,34+,35-,36+,37-,38-/m0/s1
InChIKeyAOYVSSSBDUTGAY-ABBPBULXSA-N
MW774.73 g/mol
LogP8.33
Rot. Bonds9

About (1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione

(1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione (PubChem CID 164674683) has the molecular formula C39H51IO8 and a molecular weight of 774.73 g/mol. Its IUPAC name is (1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione.

Molecular Properties

Compound Name(1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione
PubChem CID164674683
Molecular FormulaC39H51IO8
Molecular Weight774.73 g/mol
Exact Mass774.26
IUPAC Name(1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione
SMILESCOc1ccc(CO[C@@H]2CC(=O)C[C@@H]3CCC[C@H](C[C@@H](C)/C=C/[C@H](C)[C@H](/C=C/I)OC(=O)C[C@@H](OCc4ccc(OC)cc4)C2)O3)cc1
InChIInChI=1S/C39H51IO8/c1-27-8-9-28(2)38(18-19-40)48-39(42)24-37(46-26-30-12-16-33(44-4)17-13-30)23-36(45-25-29-10-14-32(43-3)15-11-29)22-31(41)21-35-7-5-6-34(20-27)47-35/h8-19,27-28,34-38H,5-7,20-26H2,1-4H3/b9-8+,19-18+/t27-,28-,34+,35-,36+,37-,38-/m0/s1
InChIKeyAOYVSSSBDUTGAY-ABBPBULXSA-N
XLogP8.33
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.73
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione?
The IUPAC name of (1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione (CID 164674683) is (1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione.
What is the SMILES notation for (1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione?
The canonical SMILES for (1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione is COc1ccc(CO[C@@H]2CC(=O)C[C@@H]3CCC[C@H](C[C@@H](C)/C=C/[C@H](C)[C@H](/C=C/I)OC(=O)C[C@@H](OCc4ccc(OC)cc4)C2)O3)cc1.
What is the InChIKey of (1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione?
The InChIKey is AOYVSSSBDUTGAY-ABBPBULXSA-N. The full InChI is InChI=1S/C39H51IO8/c1-27-8-9-28(2)38(18-19-40)48-39(42)24-37(46-26-30-12-16-33(44-4)17-13-30)23-36(45-25-29-10-14-32(43-3)15-11-29)22-31(41)21-35-7-5-6-34(20-27)47-35/h8-19,27-28,34-38H,5-7,20-26H2,1-4H3/b9-8+,19-18+/t27-,28-,34+,35-,36+,37-,38-/m0/s1.
What are the key properties of (1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione?
(1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione has a molecular weight of 774.73 g/mol, XLogP of 8.33, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4E,6S,7R,11S,13S,17S)-7-[(E)-2-iodoethenyl]-11,13-bis[(4-methoxyphenyl)methoxy]-3,6-dimethyl-8,21-dioxabicyclo[15.3.1]henicos-4-ene-9,15-dione is sourced from PubChem (CID 164674683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).