[8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate

C24H34O7 — CID 162852845

IUPAC[8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OCC1(C)CC(O)CC2(C)C(CCC3=CC(=O)OC3)=C(C)CC(OC(C)=O)C12
InChIInChI=1S/C24H34O7/c1-14-8-20(31-16(3)26)22-23(4,13-30-15(2)25)10-18(27)11-24(22,5)19(14)7-6-17-9-21(28)29-12-17/h9,18,20,22,27H,6-8,10-13H2,1-5H3
InChIKeyISERIAVYRUVEJB-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.25
Rot. Bonds6

About [8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate

[8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate (PubChem CID 162852845) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
PubChem CID162852845
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OCC1(C)CC(O)CC2(C)C(CCC3=CC(=O)OC3)=C(C)CC(OC(C)=O)C12
InChIInChI=1S/C24H34O7/c1-14-8-20(31-16(3)26)22-23(4,13-30-15(2)25)10-18(27)11-24(22,5)19(14)7-6-17-9-21(28)29-12-17/h9,18,20,22,27H,6-8,10-13H2,1-5H3
InChIKeyISERIAVYRUVEJB-UHFFFAOYSA-N
XLogP3.25
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate?
The IUPAC name of [8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate (CID 162852845) is [8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate.
What is the SMILES notation for [8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate?
The canonical SMILES for [8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate is CC(=O)OCC1(C)CC(O)CC2(C)C(CCC3=CC(=O)OC3)=C(C)CC(OC(C)=O)C12.
What is the InChIKey of [8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate?
The InChIKey is ISERIAVYRUVEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7/c1-14-8-20(31-16(3)26)22-23(4,13-30-15(2)25)10-18(27)11-24(22,5)19(14)7-6-17-9-21(28)29-12-17/h9,18,20,22,27H,6-8,10-13H2,1-5H3.
What are the key properties of [8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate?
[8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate has a molecular weight of 434.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate is sourced from PubChem (CID 162852845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).