methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate

C27H35NO9 — CID 54731802

IUPACmethyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
SMILESCOC(=O)C1[C@@H](C)O[C@@]2(C)CC(=O)C3OC12OC([C@H](C)/C=C(C)/C=C/C(O)=C1\C(=O)CN(C)C1=O)C3C
InChIInChI=1S/C27H35NO9/c1-13(8-9-17(29)20-19(31)12-28(6)24(20)32)10-14(2)22-15(3)23-18(30)11-26(5)27(36-22,37-23)21(16(4)35-26)25(33)34-7/h8-10,14-16,21-23,29H,11-12H2,1-7H3/b9-8+,13-10+,20-17-/t14-,15?,16-,21?,22?,23?,26+,27?/m1/s1
InChIKeyGJDWUPRATYQDKW-HPYVMQIOSA-N
MW517.58 g/mol
LogP2.03
Rot. Bonds5

About methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate

methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate (PubChem CID 54731802) has the molecular formula C27H35NO9 and a molecular weight of 517.58 g/mol. Its IUPAC name is methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
PubChem CID54731802
Molecular FormulaC27H35NO9
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Namemethyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
SMILESCOC(=O)C1[C@@H](C)O[C@@]2(C)CC(=O)C3OC12OC([C@H](C)/C=C(C)/C=C/C(O)=C1\C(=O)CN(C)C1=O)C3C
InChIInChI=1S/C27H35NO9/c1-13(8-9-17(29)20-19(31)12-28(6)24(20)32)10-14(2)22-15(3)23-18(30)11-26(5)27(36-22,37-23)21(16(4)35-26)25(33)34-7/h8-10,14-16,21-23,29H,11-12H2,1-7H3/b9-8+,13-10+,20-17-/t14-,15?,16-,21?,22?,23?,26+,27?/m1/s1
InChIKeyGJDWUPRATYQDKW-HPYVMQIOSA-N
XLogP2.03
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?
The IUPAC name of methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate (CID 54731802) is methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate is COC(=O)C1[C@@H](C)O[C@@]2(C)CC(=O)C3OC12OC([C@H](C)/C=C(C)/C=C/C(O)=C1\C(=O)CN(C)C1=O)C3C.
What is the InChIKey of methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?
The InChIKey is GJDWUPRATYQDKW-HPYVMQIOSA-N. The full InChI is InChI=1S/C27H35NO9/c1-13(8-9-17(29)20-19(31)12-28(6)24(20)32)10-14(2)22-15(3)23-18(30)11-26(5)27(36-22,37-23)21(16(4)35-26)25(33)34-7/h8-10,14-16,21-23,29H,11-12H2,1-7H3/b9-8+,13-10+,20-17-/t14-,15?,16-,21?,22?,23?,26+,27?/m1/s1.
What are the key properties of methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?
methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate has a molecular weight of 517.58 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate is sourced from PubChem (CID 54731802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).