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

C28H44O8 — CID 139249730

IUPACmethyl (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
SMILESC=CCCC/C=C/C(C)(C)[C@]1(OC)O[C@H](C[C@H]2OC(C)(C)O[C@@H]2C)C/C(=C\C(=O)OC)[C@@H]1OC(C)=O
InChIInChI=1S/C28H44O8/c1-10-11-12-13-14-15-26(4,5)28(32-9)25(33-20(3)29)21(17-24(30)31-8)16-22(35-28)18-23-19(2)34-27(6,7)36-23/h10,14-15,17,19,22-23,25H,1,11-13,16,18H2,2-9H3/b15-14+,21-17+/t19-,22+,23-,25+,28-/m1/s1
InChIKeyZFAIQGKPTFMDIS-HGWFCBERSA-N
MW508.65 g/mol
LogP5.02
Rot. Bonds11

About 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

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 (PubChem CID 139249730) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID139249730
Molecular FormulaC28H44O8
Molecular Weight508.65 g/mol
Exact Mass508.30
IUPAC Namemethyl (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
SMILESC=CCCC/C=C/C(C)(C)[C@]1(OC)O[C@H](C[C@H]2OC(C)(C)O[C@@H]2C)C/C(=C\C(=O)OC)[C@@H]1OC(C)=O
InChIInChI=1S/C28H44O8/c1-10-11-12-13-14-15-26(4,5)28(32-9)25(33-20(3)29)21(17-24(30)31-8)16-22(35-28)18-23-19(2)34-27(6,7)36-23/h10,14-15,17,19,22-23,25H,1,11-13,16,18H2,2-9H3/b15-14+,21-17+/t19-,22+,23-,25+,28-/m1/s1
InChIKeyZFAIQGKPTFMDIS-HGWFCBERSA-N
XLogP5.02
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

20-Methoxy-Fijianolide A
CID 56649407
[(2R,4R,6S)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate
CID 24853672
[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate
CID 24853676
(1S,7Z,11S,15R,19R,23S,27R,29R,31R,35R,39R)-11-tert-butyl-15,19,23,27,29,31,35-heptahydroxy-7,41,41-trimethyl-10,40,42-trioxabicyclo[37.3.1]tritetracont-7-en-9-one
CID 145958205
(1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one
CID 53318466
[(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate
CID 53325051
(1R,5S,9R,13R,17S,20Z,27S,29R,33S,37R,39S)-17-tert-butyl-5,9,13,27,29,33,37-heptahydroxy-21,41,41-trimethyl-18,40,42-trioxabicyclo[37.3.1]tritetracont-20-en-19-one
CID 145954434
(11-Oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate
CID 74333733
[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate
CID 11248280
methyl (2E)-2-[(2S,3R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 101954342
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCC/C=C/C(C)(C)[C@]1(OC)O[C@H](C[C@H]2OC(C)(C)O[C@@H]2C)C/C(=C\C(=O)OC)[C@@H]1OC(C)=O.
What is the InChIKey of 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?
The InChIKey is ZFAIQGKPTFMDIS-HGWFCBERSA-N. The full InChI is InChI=1S/C28H44O8/c1-10-11-12-13-14-15-26(4,5)28(32-9)25(33-20(3)29)21(17-24(30)31-8)16-22(35-28)18-23-19(2)34-27(6,7)36-23/h10,14-15,17,19,22-23,25H,1,11-13,16,18H2,2-9H3/b15-14+,21-17+/t19-,22+,23-,25+,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 508.65 g/mol, XLogP of 5.02, 11 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-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 is sourced from PubChem (CID 139249730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).