4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione

C29H44O14 — CID 22844324

IUPAC4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione
SMILESC=C(C)C(=O)C(OC)(C(=O)C(=C)C)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC)O[C@H](COC)[C@@H](OC)[C@@]1(OC)C(=O)C(=C)C
InChIInChI=1S/C29H44O14/c1-14(2)22(33)27(39-10,23(34)15(3)4)29(43-26-21(37-8)20(32)19(31)17(12-30)41-26)28(40-11,24(35)16(5)6)25(38-9)18(42-29)13-36-7/h17-21,25-26,30-32H,1,3,5,12-13H2,2,4,6-11H3/t17-,18-,19-,20+,21-,25-,26-,28+,29+/m1/s1
InChIKeyXFSWTQTYLBSASF-WISWZCFNSA-N
MW616.66 g/mol
LogP-0.58
Rot. Bonds16

About 4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione

4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione (PubChem CID 22844324) has the molecular formula C29H44O14 and a molecular weight of 616.66 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione
PubChem CID22844324
Molecular FormulaC29H44O14
Molecular Weight616.66 g/mol
Exact Mass616.27
IUPAC Name4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione
SMILESC=C(C)C(=O)C(OC)(C(=O)C(=C)C)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC)O[C@H](COC)[C@@H](OC)[C@@]1(OC)C(=O)C(=C)C
InChIInChI=1S/C29H44O14/c1-14(2)22(33)27(39-10,23(34)15(3)4)29(43-26-21(37-8)20(32)19(31)17(12-30)41-26)28(40-11,24(35)16(5)6)25(38-9)18(42-29)13-36-7/h17-21,25-26,30-32H,1,3,5,12-13H2,2,4,6-11H3/t17-,18-,19-,20+,21-,25-,26-,28+,29+/m1/s1
InChIKeyXFSWTQTYLBSASF-WISWZCFNSA-N
XLogP-0.58
TPSA185.74 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione?
The IUPAC name of 4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione (CID 22844324) is 4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for 4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione?
The canonical SMILES for 4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione is C=C(C)C(=O)C(OC)(C(=O)C(=C)C)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC)O[C@H](COC)[C@@H](OC)[C@@]1(OC)C(=O)C(=C)C.
What is the InChIKey of 4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione?
The InChIKey is XFSWTQTYLBSASF-WISWZCFNSA-N. The full InChI is InChI=1S/C29H44O14/c1-14(2)22(33)27(39-10,23(34)15(3)4)29(43-26-21(37-8)20(32)19(31)17(12-30)41-26)28(40-11,24(35)16(5)6)25(38-9)18(42-29)13-36-7/h17-21,25-26,30-32H,1,3,5,12-13H2,2,4,6-11H3/t17-,18-,19-,20+,21-,25-,26-,28+,29+/m1/s1.
What are the key properties of 4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione?
4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione has a molecular weight of 616.66 g/mol, XLogP of -0.58, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 22844324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).