[(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate

C26H36O7 — CID 132501468

IUPAC[(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate
SMILESC=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)C[C@H](C)O)=CC2=O
InChIInChI=1S/C26H36O7/c1-14-6-7-18-24(3,4)19(28)8-9-25(18,5)17(14)12-26-20(29)11-16(22(31)23(26)33-26)13-32-21(30)10-15(2)27/h11,15,17-19,23,27-28H,1,6-10,12-13H2,2-5H3/t15-,17-,18-,19+,23-,25+,26+/m0/s1
InChIKeyKAJIEKIVYCNBOJ-DQUVOUFNSA-N
MW460.57 g/mol
LogP2.68
Rot. Bonds6

About [(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate

[(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate (PubChem CID 132501468) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate.

Molecular Properties

Compound Name[(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate
PubChem CID132501468
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate
SMILESC=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)C[C@H](C)O)=CC2=O
InChIInChI=1S/C26H36O7/c1-14-6-7-18-24(3,4)19(28)8-9-25(18,5)17(14)12-26-20(29)11-16(22(31)23(26)33-26)13-32-21(30)10-15(2)27/h11,15,17-19,23,27-28H,1,6-10,12-13H2,2-5H3/t15-,17-,18-,19+,23-,25+,26+/m0/s1
InChIKeyKAJIEKIVYCNBOJ-DQUVOUFNSA-N
XLogP2.68
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 52.68
H-Bond Donors ≤ 52
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 [(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate?
The IUPAC name of [(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate (CID 132501468) is [(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate.
What is the SMILES notation for [(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate?
The canonical SMILES for [(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate is C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)C[C@H](C)O)=CC2=O.
What is the InChIKey of [(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate?
The InChIKey is KAJIEKIVYCNBOJ-DQUVOUFNSA-N. The full InChI is InChI=1S/C26H36O7/c1-14-6-7-18-24(3,4)19(28)8-9-25(18,5)17(14)12-26-20(29)11-16(22(31)23(26)33-26)13-32-21(30)10-15(2)27/h11,15,17-19,23,27-28H,1,6-10,12-13H2,2-5H3/t15-,17-,18-,19+,23-,25+,26+/m0/s1.
What are the key properties of [(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate?
[(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate has a molecular weight of 460.57 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate is sourced from PubChem (CID 132501468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).