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

C22H29O5- — CID 7330553

IUPAC(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCC(=O)OC[C@]12CC[C@@H](C)[C@](C)(CCc3ccoc3)[C@@H]1CCC=C2C(=O)[O-]
InChIInChI=1S/C22H30O5/c1-15-7-11-22(14-27-16(2)23)18(20(24)25)5-4-6-19(22)21(15,3)10-8-17-9-12-26-13-17/h5,9,12-13,15,19H,4,6-8,10-11,14H2,1-3H3,(H,24,25)/p-1/t15-,19+,21+,22+/m1/s1
InChIKeyAIXFHEQYDFHUMC-QTLGSODGSA-M
MW373.47 g/mol
LogP3.28
Rot. Bonds6

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

(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 7330553) has the molecular formula C22H29O5- and a molecular weight of 373.47 g/mol. Its IUPAC name is (4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID7330553
Molecular FormulaC22H29O5-
Molecular Weight373.47 g/mol
Exact Mass373.20
IUPAC Name(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCC(=O)OC[C@]12CC[C@@H](C)[C@](C)(CCc3ccoc3)[C@@H]1CCC=C2C(=O)[O-]
InChIInChI=1S/C22H30O5/c1-15-7-11-22(14-27-16(2)23)18(20(24)25)5-4-6-19(22)21(15,3)10-8-17-9-12-26-13-17/h5,9,12-13,15,19H,4,6-8,10-11,14H2,1-3H3,(H,24,25)/p-1/t15-,19+,21+,22+/m1/s1
InChIKeyAIXFHEQYDFHUMC-QTLGSODGSA-M
XLogP3.28
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(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
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
methyl (4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-[(2R)-2-acetyloxy-5-oxo-2H-furan-3-yl]ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 162920099
[(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
methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14037446
methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 102122115
[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 (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14807572

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of (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) is (4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for (4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for (4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is CC(=O)OC[C@]12CC[C@@H](C)[C@](C)(CCc3ccoc3)[C@@H]1CCC=C2C(=O)[O-].
What is the InChIKey of (4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is AIXFHEQYDFHUMC-QTLGSODGSA-M. The full InChI is InChI=1S/C22H30O5/c1-15-7-11-22(14-27-16(2)23)18(20(24)25)5-4-6-19(22)21(15,3)10-8-17-9-12-26-13-17/h5,9,12-13,15,19H,4,6-8,10-11,14H2,1-3H3,(H,24,25)/p-1/t15-,19+,21+,22+/m1/s1.
What are the key properties of (4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 7330553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).