(E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid

C28H44O8 — CID 162410595

IUPAC(E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid
SMILESCO[C@H](CC(=O)O)[C@@H](C)C(=O)[C@H](C)/C=C(\C)[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2/C=C/[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C28H44O8/c1-16-10-9-11-17(2)25(34-27(32)26-21(13-12-16)35-28(6,7)36-26)19(4)14-18(3)24(31)20(5)22(33-8)15-23(29)30/h12-14,16-18,20-22,25-26H,9-11,15H2,1-8H3,(H,29,30)/b13-12+,19-14+/t16-,17+,18-,20-,21-,22-,25+,26-/m1/s1
InChIKeyJHXVPNOPMCPDOF-HGAQMBDOSA-N
MW508.65 g/mol
LogP4.71
Rot. Bonds8

About (E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid

(E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid (PubChem CID 162410595) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is (E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid.

Molecular Properties

Compound Name(E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid
PubChem CID162410595
Molecular FormulaC28H44O8
Molecular Weight508.65 g/mol
Exact Mass508.30
IUPAC Name(E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid
SMILESCO[C@H](CC(=O)O)[C@@H](C)C(=O)[C@H](C)/C=C(\C)[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2/C=C/[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C28H44O8/c1-16-10-9-11-17(2)25(34-27(32)26-21(13-12-16)35-28(6,7)36-26)19(4)14-18(3)24(31)20(5)22(33-8)15-23(29)30/h12-14,16-18,20-22,25-26H,9-11,15H2,1-8H3,(H,29,30)/b13-12+,19-14+/t16-,17+,18-,20-,21-,22-,25+,26-/m1/s1
InChIKeyJHXVPNOPMCPDOF-HGAQMBDOSA-N
XLogP4.71
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid with MolForge

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Related Compounds

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CID 56935649
8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid
CID 171343515
1,4-di-O-acetyl hygrophorone E12
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1,4-di-O-acetyl hygrophorone E10
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1,4-di-O-acetyl hygrophorone E14
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[(1R,4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate
CID 21577362
Gulmirecin A
CID 139583356
Gulmirecin B
CID 139585464
Actinoallolide A
CID 156580437
Actinoallolide B
CID 156580534
[(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate
CID 162938734
[(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate
CID 163048709

Frequently Asked Questions

What is the IUPAC name of (E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid?
The IUPAC name of (E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid (CID 162410595) is (E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid.
What is the SMILES notation for (E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid?
The canonical SMILES for (E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid is CO[C@H](CC(=O)O)[C@@H](C)C(=O)[C@H](C)/C=C(\C)[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2/C=C/[C@H](C)CCC[C@@H]1C.
What is the InChIKey of (E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid?
The InChIKey is JHXVPNOPMCPDOF-HGAQMBDOSA-N. The full InChI is InChI=1S/C28H44O8/c1-16-10-9-11-17(2)25(34-27(32)26-21(13-12-16)35-28(6,7)36-26)19(4)14-18(3)24(31)20(5)22(33-8)15-23(29)30/h12-14,16-18,20-22,25-26H,9-11,15H2,1-8H3,(H,29,30)/b13-12+,19-14+/t16-,17+,18-,20-,21-,22-,25+,26-/m1/s1.
What are the key properties of (E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid?
(E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid has a molecular weight of 508.65 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid is sourced from PubChem (CID 162410595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).