methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate

C29H40O10 — CID 130359884

IUPACmethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@@H](C[C@@H](O)[C@@H](C)OCOCc2ccccc2)O[C@@](OC)(C(C)(C)/C=C/C=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H40O10/c1-20(37-19-36-18-22-11-8-7-9-12-22)25(32)17-24-15-23(16-26(33)34-5)27(38-21(2)31)29(35-6,39-24)28(3,4)13-10-14-30/h7-14,16,20,24-25,27,32H,15,17-19H2,1-6H3/b13-10+,23-16+/t20-,24+,25-,27+,29-/m1/s1
InChIKeyQLSQUROJQVXJQJ-YPYMOOTESA-N
MW548.63 g/mol
LogP3.26
Rot. Bonds14

About methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate

methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate (PubChem CID 130359884) has the molecular formula C29H40O10 and a molecular weight of 548.63 g/mol. Its IUPAC name is methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
PubChem CID130359884
Molecular FormulaC29H40O10
Molecular Weight548.63 g/mol
Exact Mass548.26
IUPAC Namemethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@@H](C[C@@H](O)[C@@H](C)OCOCc2ccccc2)O[C@@](OC)(C(C)(C)/C=C/C=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H40O10/c1-20(37-19-36-18-22-11-8-7-9-12-22)25(32)17-24-15-23(16-26(33)34-5)27(38-21(2)31)29(35-6,39-24)28(3,4)13-10-14-30/h7-14,16,20,24-25,27,32H,15,17-19H2,1-6H3/b13-10+,23-16+/t20-,24+,25-,27+,29-/m1/s1
InChIKeyQLSQUROJQVXJQJ-YPYMOOTESA-N
XLogP3.26
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate (CID 130359884) is methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate is COC(=O)/C=C1\C[C@@H](C[C@@H](O)[C@@H](C)OCOCc2ccccc2)O[C@@](OC)(C(C)(C)/C=C/C=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate?
The InChIKey is QLSQUROJQVXJQJ-YPYMOOTESA-N. The full InChI is InChI=1S/C29H40O10/c1-20(37-19-36-18-22-11-8-7-9-12-22)25(32)17-24-15-23(16-26(33)34-5)27(38-21(2)31)29(35-6,39-24)28(3,4)13-10-14-30/h7-14,16,20,24-25,27,32H,15,17-19H2,1-6H3/b13-10+,23-16+/t20-,24+,25-,27+,29-/m1/s1.
What are the key properties of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate?
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate has a molecular weight of 548.63 g/mol, XLogP of 3.26, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate is sourced from PubChem (CID 130359884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).