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

C20H26O3 — CID 162863594

IUPAC(4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde
SMILESC[C@@H]1CC[C@@]2(C=O)C(C=O)=CCC[C@H]2[C@]1(C)CCc1ccoc1
InChIInChI=1S/C20H26O3/c1-15-6-10-20(14-22)17(12-21)4-3-5-18(20)19(15,2)9-7-16-8-11-23-13-16/h4,8,11-15,18H,3,5-7,9-10H2,1-2H3/t15-,18+,19-,20-/m1/s1
InChIKeyZARDHHMJNIXJKR-XWPNQZOQSA-N
MW314.42 g/mol
LogP4.37
Rot. Bonds5

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

(4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde (PubChem CID 162863594) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde.

Molecular Properties

Compound Name(4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde
PubChem CID162863594
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name(4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde
SMILESC[C@@H]1CC[C@@]2(C=O)C(C=O)=CCC[C@H]2[C@]1(C)CCc1ccoc1
InChIInChI=1S/C20H26O3/c1-15-6-10-20(14-22)17(12-21)4-3-5-18(20)19(15,2)9-7-16-8-11-23-13-16/h4,8,11-15,18H,3,5-7,9-10H2,1-2H3/t15-,18+,19-,20-/m1/s1
InChIKeyZARDHHMJNIXJKR-XWPNQZOQSA-N
XLogP4.37
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

3-[2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]furan
CID 132987739
[(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
[(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,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
5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 85300785
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
(2R,3S,4S,4aS,7S,8S,8aR)-8-[2-(furan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
CID 163060071
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
(4aS,5R,6S,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 100982490
methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14037446
[(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

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde?
The IUPAC name of (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) is (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde.
What is the SMILES notation for (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde?
The canonical SMILES for (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde is C[C@@H]1CC[C@@]2(C=O)C(C=O)=CCC[C@H]2[C@]1(C)CCc1ccoc1.
What is the InChIKey of (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde?
The InChIKey is ZARDHHMJNIXJKR-XWPNQZOQSA-N. The full InChI is InChI=1S/C20H26O3/c1-15-6-10-20(14-22)17(12-21)4-3-5-18(20)19(15,2)9-7-16-8-11-23-13-16/h4,8,11-15,18H,3,5-7,9-10H2,1-2H3/t15-,18+,19-,20-/m1/s1.
What are the key properties of (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde?
(4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde has a molecular weight of 314.42 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde is sourced from PubChem (CID 162863594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).