[(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate

C29H34O11 — CID 162971625

IUPAC[(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate
SMILESC=C1C(=O)O[C@@H]2C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)Cc3ccc(O)cc3)CCC=C(C=O)CC[C@@H]12
InChIInChI=1S/C29H34O11/c1-16-21-10-7-18(13-30)3-2-4-19(11-22(21)38-28(16)36)15-37-29-27(26(35)25(34)23(14-31)39-29)40-24(33)12-17-5-8-20(32)9-6-17/h3,5-6,8-9,11,13,21-23,25-27,29,31-32,34-35H,1-2,4,7,10,12,14-15H2/t21-,22+,23+,25+,26-,27+,29+/m0/s1
InChIKeyHSJGWYWRALHJJB-WIYLNJSUSA-N
MW558.58 g/mol
LogP1.03
Rot. Bonds8

About [(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate

[(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate (PubChem CID 162971625) has the molecular formula C29H34O11 and a molecular weight of 558.58 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate
PubChem CID162971625
Molecular FormulaC29H34O11
Molecular Weight558.58 g/mol
Exact Mass558.21
IUPAC Name[(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate
SMILESC=C1C(=O)O[C@@H]2C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)Cc3ccc(O)cc3)CCC=C(C=O)CC[C@@H]12
InChIInChI=1S/C29H34O11/c1-16-21-10-7-18(13-30)3-2-4-19(11-22(21)38-28(16)36)15-37-29-27(26(35)25(34)23(14-31)39-29)40-24(33)12-17-5-8-20(32)9-6-17/h3,5-6,8-9,11,13,21-23,25-27,29,31-32,34-35H,1-2,4,7,10,12,14-15H2/t21-,22+,23+,25+,26-,27+,29+/m0/s1
InChIKeyHSJGWYWRALHJJB-WIYLNJSUSA-N
XLogP1.03
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate with MolForge

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Related Compounds

[6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 162996597
[(2R,3S,4S,5R,6R)-6-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 162996598
[(2R,3S,4S,5R,6R)-6-[[(3aS,6E,10Z,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 163190657
[6-[(6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 162876631
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2R,6R)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-dien-8-yl]methoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 162912191
(6E,10E)-6,10-bis(hydroxymethyl)-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 11414390
[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate
CID 162999751
(6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 78127191
[(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 163014072
[(3aS,6Z,10E,11aR)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl (2R)-2-methylbutanoate
CID 162914351
(3aR,4S,11aR)-4-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
CID 163187604
(6E,10E)-4-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
CID 5385073

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate (CID 162971625) is [(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate is C=C1C(=O)O[C@@H]2C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)Cc3ccc(O)cc3)CCC=C(C=O)CC[C@@H]12.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate?
The InChIKey is HSJGWYWRALHJJB-WIYLNJSUSA-N. The full InChI is InChI=1S/C29H34O11/c1-16-21-10-7-18(13-30)3-2-4-19(11-22(21)38-28(16)36)15-37-29-27(26(35)25(34)23(14-31)39-29)40-24(33)12-17-5-8-20(32)9-6-17/h3,5-6,8-9,11,13,21-23,25-27,29,31-32,34-35H,1-2,4,7,10,12,14-15H2/t21-,22+,23+,25+,26-,27+,29+/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate?
[(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate has a molecular weight of 558.58 g/mol, XLogP of 1.03, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 162971625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).