[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate

C24H34O5 — CID 162998921

IUPAC[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCC[C@H]2[C@@]1(COC(C)=O)CC[C@@H](C)[C@]2(C)CCc1ccoc1
InChIInChI=1S/C24H34O5/c1-17-8-12-24(16-29-19(3)26)21(15-28-18(2)25)6-5-7-22(24)23(17,4)11-9-20-10-13-27-14-20/h6,10,13-14,17,22H,5,7-9,11-12,15-16H2,1-4H3/t17-,22-,23+,24-/m1/s1
InChIKeyMFHNNINMNRCKKL-YLJCJYEASA-N
MW402.53 g/mol
LogP5.10
Rot. Bonds7

About [(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate

[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate (PubChem CID 162998921) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
PubChem CID162998921
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCC[C@H]2[C@@]1(COC(C)=O)CC[C@@H](C)[C@]2(C)CCc1ccoc1
InChIInChI=1S/C24H34O5/c1-17-8-12-24(16-29-19(3)26)21(15-28-18(2)25)6-5-7-22(24)23(17,4)11-9-20-10-13-27-14-20/h6,10,13-14,17,22H,5,7-9,11-12,15-16H2,1-4H3/t17-,22-,23+,24-/m1/s1
InChIKeyMFHNNINMNRCKKL-YLJCJYEASA-N
XLogP5.10
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate with MolForge

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Related Compounds

(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 7330553
3-[[8-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-7,8-dimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-3-oxopropanoic acid
CID 163009994
[(4aS,5R,6S,8aR)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 101289528
3-[2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]furan
CID 132987739
[(4R,4aS,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5-oxospiro[1,2,3,6,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 11717723
(4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde
CID 162863594
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015
[(1R,2R,4aR)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 10832263
[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 85282816
[(1S,4R,4aR,5S,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-1,5-dihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 10810532
[3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
CID 162844116
methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14037446

Frequently Asked Questions

What is the IUPAC name of [(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The IUPAC name of [(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate (CID 162998921) is [(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The canonical SMILES for [(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate is CC(=O)OCC1=CCC[C@H]2[C@@]1(COC(C)=O)CC[C@@H](C)[C@]2(C)CCc1ccoc1.
What is the InChIKey of [(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The InChIKey is MFHNNINMNRCKKL-YLJCJYEASA-N. The full InChI is InChI=1S/C24H34O5/c1-17-8-12-24(16-29-19(3)26)21(15-28-18(2)25)6-5-7-22(24)23(17,4)11-9-20-10-13-27-14-20/h6,10,13-14,17,22H,5,7-9,11-12,15-16H2,1-4H3/t17-,22-,23+,24-/m1/s1.
What are the key properties of [(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate has a molecular weight of 402.53 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate is sourced from PubChem (CID 162998921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).