methyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate

C32H56O11 — CID 101028641

IUPACmethyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate
SMILESCOC[C@H](C(C)O)[C@H]1O[C@@H](C)O[C@@H](CC(=O)[C@@H](C)/C=C(\C)[C@H](OC)[C@@H](C)[C@@H]2O[C@H](C)O[C@H]([C@@H](OC)C(=O)OC)[C@@H]2C)[C@H]1C
InChIInChI=1S/C32H56O11/c1-16(25(34)14-26-18(3)29(42-22(7)40-26)24(15-36-9)21(6)33)13-17(2)27(37-10)19(4)28-20(5)30(43-23(8)41-28)31(38-11)32(35)39-12/h13,16,18-24,26-31,33H,14-15H2,1-12H3/b17-13+/t16-,18+,19+,20+,21?,22-,23-,24+,26-,27-,28-,29-,30-,31+/m0/s1
InChIKeyFCQIZASMMGVMPR-NIVGGWQXSA-N
MW616.79 g/mol
LogP3.54
Rot. Bonds15

About methyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate

methyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate (PubChem CID 101028641) has the molecular formula C32H56O11 and a molecular weight of 616.79 g/mol. Its IUPAC name is methyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate
PubChem CID101028641
Molecular FormulaC32H56O11
Molecular Weight616.79 g/mol
Exact Mass616.38
IUPAC Namemethyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate
SMILESCOC[C@H](C(C)O)[C@H]1O[C@@H](C)O[C@@H](CC(=O)[C@@H](C)/C=C(\C)[C@H](OC)[C@@H](C)[C@@H]2O[C@H](C)O[C@H]([C@@H](OC)C(=O)OC)[C@@H]2C)[C@H]1C
InChIInChI=1S/C32H56O11/c1-16(25(34)14-26-18(3)29(42-22(7)40-26)24(15-36-9)21(6)33)13-17(2)27(37-10)19(4)28-20(5)30(43-23(8)41-28)31(38-11)32(35)39-12/h13,16,18-24,26-31,33H,14-15H2,1-12H3/b17-13+/t16-,18+,19+,20+,21?,22-,23-,24+,26-,27-,28-,29-,30-,31+/m0/s1
InChIKeyFCQIZASMMGVMPR-NIVGGWQXSA-N
XLogP3.54
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate?
The IUPAC name of methyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate (CID 101028641) is methyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate.
What is the SMILES notation for methyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate?
The canonical SMILES for methyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate is COC[C@H](C(C)O)[C@H]1O[C@@H](C)O[C@@H](CC(=O)[C@@H](C)/C=C(\C)[C@H](OC)[C@@H](C)[C@@H]2O[C@H](C)O[C@H]([C@@H](OC)C(=O)OC)[C@@H]2C)[C@H]1C.
What is the InChIKey of methyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate?
The InChIKey is FCQIZASMMGVMPR-NIVGGWQXSA-N. The full InChI is InChI=1S/C32H56O11/c1-16(25(34)14-26-18(3)29(42-22(7)40-26)24(15-36-9)21(6)33)13-17(2)27(37-10)19(4)28-20(5)30(43-23(8)41-28)31(38-11)32(35)39-12/h13,16,18-24,26-31,33H,14-15H2,1-12H3/b17-13+/t16-,18+,19+,20+,21?,22-,23-,24+,26-,27-,28-,29-,30-,31+/m0/s1.
What are the key properties of methyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate?
methyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate has a molecular weight of 616.79 g/mol, XLogP of 3.54, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2S,4S,5R,6S)-6-[(E,2S,3R,6S)-8-[(2S,4S,5R,6S)-6-[(2R)-3-hydroxy-1-methoxybutan-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-3-methoxy-4,6-dimethyl-7-oxooct-4-en-2-yl]-2,5-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetate is sourced from PubChem (CID 101028641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).