5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

C28H40O8 — CID 85363813

IUPAC5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESC=C1CCC2C(C)(C)CCCC2(C)C1CC12OC1C(O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O
InChIInChI=1S/C28H40O8/c1-16-7-8-19-25(2,3)9-6-10-27(19,5)18(16)12-28-20(29)11-17(23(33)24(28)36-28)15-35-22(32)14-26(4,34)13-21(30)31/h11,18-19,23-24,33-34H,1,6-10,12-15H2,2-5H3,(H,30,31)
InChIKeyQWFKAUWCRFDRMZ-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.34
Rot. Bonds8

About 5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 85363813) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is 5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID85363813
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESC=C1CCC2C(C)(C)CCCC2(C)C1CC12OC1C(O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O
InChIInChI=1S/C28H40O8/c1-16-7-8-19-25(2,3)9-6-10-27(19,5)18(16)12-28-20(29)11-17(23(33)24(28)36-28)15-35-22(32)14-26(4,34)13-21(30)31/h11,18-19,23-24,33-34H,1,6-10,12-15H2,2-5H3,(H,30,31)
InChIKeyQWFKAUWCRFDRMZ-UHFFFAOYSA-N
XLogP3.34
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 85363813) is 5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is C=C1CCC2C(C)(C)CCCC2(C)C1CC12OC1C(O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O.
What is the InChIKey of 5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The InChIKey is QWFKAUWCRFDRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O8/c1-16-7-8-19-25(2,3)9-6-10-27(19,5)18(16)12-28-20(29)11-17(23(33)24(28)36-28)15-35-22(32)14-26(4,34)13-21(30)31/h11,18-19,23-24,33-34H,1,6-10,12-15H2,2-5H3,(H,30,31).
What are the key properties of 5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 504.62 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 85363813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).