methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate

C23H35IO8 — CID 139249729

IUPACmethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@@H](C[C@H]2OC(C)(C)O[C@@H]2C)O[C@@](OC)(C(C)(C)/C=C/I)[C@H]1OC(C)=O
InChIInChI=1S/C23H35IO8/c1-14-18(32-22(5,6)30-14)13-17-11-16(12-19(26)27-7)20(29-15(2)25)23(28-8,31-17)21(3,4)9-10-24/h9-10,12,14,17-18,20H,11,13H2,1-8H3/b10-9+,16-12+/t14-,17+,18-,20+,23-/m1/s1
InChIKeyKHWOTSFECLTJON-QMTXLAAMSA-N
MW566.43 g/mol
LogP4.05
Rot. Bonds7

About methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate

methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate (PubChem CID 139249729) has the molecular formula C23H35IO8 and a molecular weight of 566.43 g/mol. Its IUPAC name is methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
PubChem CID139249729
Molecular FormulaC23H35IO8
Molecular Weight566.43 g/mol
Exact Mass566.14
IUPAC Namemethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@@H](C[C@H]2OC(C)(C)O[C@@H]2C)O[C@@](OC)(C(C)(C)/C=C/I)[C@H]1OC(C)=O
InChIInChI=1S/C23H35IO8/c1-14-18(32-22(5,6)30-14)13-17-11-16(12-19(26)27-7)20(29-15(2)25)23(28-8,31-17)21(3,4)9-10-24/h9-10,12,14,17-18,20H,11,13H2,1-8H3/b10-9+,16-12+/t14-,17+,18-,20+,23-/m1/s1
InChIKeyKHWOTSFECLTJON-QMTXLAAMSA-N
XLogP4.05
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate with MolForge

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Related Compounds

methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 102401628
tert-butyl (E)-4-[(2S,4R,6R)-4-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate
CID 134843441
ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate
CID 134971658
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-2-[(3E)-2-methylnona-3,8-dien-2-yl]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 139249730
4-[7-Acetoxy-3a-(2-acetoxy-ethyl)-2,2-dimethyl-tetrahydro[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methyl-but-2-enoic acid, methyl ester
CID 5363915
4'-methyl-6'-[(E)-2-methylpentadec-12-enyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
CID 57626487
[(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate
CID 58932824
CID 58932891
CID 58932891
[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate
CID 59094723
[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate
CID 59566088
[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate
CID 59566109
methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate
CID 71019354

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate (CID 139249729) is methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate is COC(=O)/C=C1\C[C@@H](C[C@H]2OC(C)(C)O[C@@H]2C)O[C@@](OC)(C(C)(C)/C=C/I)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate?
The InChIKey is KHWOTSFECLTJON-QMTXLAAMSA-N. The full InChI is InChI=1S/C23H35IO8/c1-14-18(32-22(5,6)30-14)13-17-11-16(12-19(26)27-7)20(29-15(2)25)23(28-8,31-17)21(3,4)9-10-24/h9-10,12,14,17-18,20H,11,13H2,1-8H3/b10-9+,16-12+/t14-,17+,18-,20+,23-/m1/s1.
What are the key properties of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate?
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate has a molecular weight of 566.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-4-iodo-2-methylbut-3-en-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate is sourced from PubChem (CID 139249729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).