methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

C31H48I2O11 — CID 163445128

IUPACmethyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@@H](C)/C=C/I)[C@@H](C)[C@@H](C)[C@H]2O1.COC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@@H](O)/C=C/I)[C@@H](O)[C@@H](O)[C@H]2O1
InChIInChI=1S/C17H27IO4.C14H21IO7/c1-10(7-8-18)16-11(2)12(3)17-14(22-16)6-5-13(21-17)9-15(19)20-4;1-20-10(17)6-7-2-3-9-14(21-7)12(19)11(18)13(22-9)8(16)4-5-15/h7-8,10-14,16-17H,5-6,9H2,1-4H3;4-5,7-9,11-14,16,18-19H,2-3,6H2,1H3/b8-7+;5-4+/t10-,11-,12+,13+,14-,16-,17+;7-,8+,9+,11+,12-,13+,14+/m01/s1
InChIKeyBBWIAMUBJWRMPG-WYCTVXKFSA-N
MW850.52 g/mol
LogP3.62
Rot. Bonds8

About methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (PubChem CID 163445128) has the molecular formula C31H48I2O11 and a molecular weight of 850.52 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
PubChem CID163445128
Molecular FormulaC31H48I2O11
Molecular Weight850.52 g/mol
Exact Mass850.13
IUPAC Namemethyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@@H](C)/C=C/I)[C@@H](C)[C@@H](C)[C@H]2O1.COC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@@H](O)/C=C/I)[C@@H](O)[C@@H](O)[C@H]2O1
InChIInChI=1S/C17H27IO4.C14H21IO7/c1-10(7-8-18)16-11(2)12(3)17-14(22-16)6-5-13(21-17)9-15(19)20-4;1-20-10(17)6-7-2-3-9-14(21-7)12(19)11(18)13(22-9)8(16)4-5-15/h7-8,10-14,16-17H,5-6,9H2,1-4H3;4-5,7-9,11-14,16,18-19H,2-3,6H2,1H3/b8-7+;5-4+/t10-,11-,12+,13+,14-,16-,17+;7-,8+,9+,11+,12-,13+,14+/m01/s1
InChIKeyBBWIAMUBJWRMPG-WYCTVXKFSA-N
XLogP3.62
TPSA150.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.52
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (CID 163445128) is methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@@H](C)/C=C/I)[C@@H](C)[C@@H](C)[C@H]2O1.COC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@@H](O)/C=C/I)[C@@H](O)[C@@H](O)[C@H]2O1.
What is the InChIKey of methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The InChIKey is BBWIAMUBJWRMPG-WYCTVXKFSA-N. The full InChI is InChI=1S/C17H27IO4.C14H21IO7/c1-10(7-8-18)16-11(2)12(3)17-14(22-16)6-5-13(21-17)9-15(19)20-4;1-20-10(17)6-7-2-3-9-14(21-7)12(19)11(18)13(22-9)8(16)4-5-15/h7-8,10-14,16-17H,5-6,9H2,1-4H3;4-5,7-9,11-14,16,18-19H,2-3,6H2,1H3/b8-7+;5-4+/t10-,11-,12+,13+,14-,16-,17+;7-,8+,9+,11+,12-,13+,14+/m01/s1.
What are the key properties of methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate has a molecular weight of 850.52 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is sourced from PubChem (CID 163445128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).