[3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate

C24H34O6 — CID 101189712

IUPAC[3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate
SMILESCC(=O)OC1OC(=O)C=C1[C@H](C[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@@]12C)OC(C)=O
InChIInChI=1S/C24H34O6/c1-14-8-9-20-23(4,5)10-7-11-24(20,6)18(14)13-19(28-15(2)25)17-12-21(27)30-22(17)29-16(3)26/h8,12,18-20,22H,7,9-11,13H2,1-6H3/t18-,19+,20-,22?,24+/m1/s1
InChIKeyNZYZEWIAHFVZSA-GCWFWYKCSA-N
MW418.53 g/mol
LogP4.48
Rot. Bonds5

About [3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate

[3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate (PubChem CID 101189712) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate.

Molecular Properties

Compound Name[3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate
PubChem CID101189712
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate
SMILESCC(=O)OC1OC(=O)C=C1[C@H](C[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@@]12C)OC(C)=O
InChIInChI=1S/C24H34O6/c1-14-8-9-20-23(4,5)10-7-11-24(20,6)18(14)13-19(28-15(2)25)17-12-21(27)30-22(17)29-16(3)26/h8,12,18-20,22H,7,9-11,13H2,1-6H3/t18-,19+,20-,22?,24+/m1/s1
InChIKeyNZYZEWIAHFVZSA-GCWFWYKCSA-N
XLogP4.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate with MolForge

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Related Compounds

[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl] acetate
CID 11728523
[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate
CID 10947933
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
[1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate
CID 85261348
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
[3-(acetyloxymethyl)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enyl] acetate
CID 162905276
(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
CID 91659268
8-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-one
CID 7075679
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
(1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid
CID 139588628
9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]nonanoic acid
CID 102413382
(E,2S)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ol
CID 25423814

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate?
The IUPAC name of [3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate (CID 101189712) is [3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate.
What is the SMILES notation for [3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate?
The canonical SMILES for [3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate is CC(=O)OC1OC(=O)C=C1[C@H](C[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@@]12C)OC(C)=O.
What is the InChIKey of [3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate?
The InChIKey is NZYZEWIAHFVZSA-GCWFWYKCSA-N. The full InChI is InChI=1S/C24H34O6/c1-14-8-9-20-23(4,5)10-7-11-24(20,6)18(14)13-19(28-15(2)25)17-12-21(27)30-22(17)29-16(3)26/h8,12,18-20,22H,7,9-11,13H2,1-6H3/t18-,19+,20-,22?,24+/m1/s1.
What are the key properties of [3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate?
[3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate has a molecular weight of 418.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate is sourced from PubChem (CID 101189712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).