[2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate

C23H34O3 — CID 163067392

IUPAC[2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate
SMILESC=C1CCC2C(C)(C)CCCC2(C)C1CCc1occc1COC(C)=O
InChIInChI=1S/C23H34O3/c1-16-7-10-21-22(3,4)12-6-13-23(21,5)19(16)8-9-20-18(11-14-25-20)15-26-17(2)24/h11,14,19,21H,1,6-10,12-13,15H2,2-5H3
InChIKeyRKLNNMGJYWCKNZ-UHFFFAOYSA-N
MW358.52 g/mol
LogP6.07
Rot. Bonds5

About [2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate

[2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate (PubChem CID 163067392) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is [2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate.

Molecular Properties

Compound Name[2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate
PubChem CID163067392
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name[2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate
SMILESC=C1CCC2C(C)(C)CCCC2(C)C1CCc1occc1COC(C)=O
InChIInChI=1S/C23H34O3/c1-16-7-10-21-22(3,4)12-6-13-23(21,5)19(16)8-9-20-18(11-14-25-20)15-26-17(2)24/h11,14,19,21H,1,6-10,12-13,15H2,2-5H3
InChIKeyRKLNNMGJYWCKNZ-UHFFFAOYSA-N
XLogP6.07
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,4aR,5S,8aR)-5-[2-[2-(acetyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 7087947
methyl 5-[2-[2-(aminomethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 3811230
methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid
CID 52993814
methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44656472
methyl (4aR,5S)-5-[2-[2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44658039
methyl (1S,4aR,5R,8aR)-5-[2-[2-[[(2-ethoxy-2-oxoethyl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162996604
methyl (1R,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 51667280
methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 3717643
methyl (4aR,5S)-1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44655900
methyl 5-[2-[2-[(4-chlorobenzoyl)oxymethyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 5113177
methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-[(4-methylpiperidin-1-yl)methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 3462739
benzyl-[[3-[2-[(5S)-5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]furan-2-yl]methyl]-dimethylazanium chloride
CID 52993897

Frequently Asked Questions

What is the IUPAC name of [2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate?
The IUPAC name of [2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate (CID 163067392) is [2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate.
What is the SMILES notation for [2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate?
The canonical SMILES for [2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate is C=C1CCC2C(C)(C)CCCC2(C)C1CCc1occc1COC(C)=O.
What is the InChIKey of [2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate?
The InChIKey is RKLNNMGJYWCKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3/c1-16-7-10-21-22(3,4)12-6-13-23(21,5)19(16)8-9-20-18(11-14-25-20)15-26-17(2)24/h11,14,19,21H,1,6-10,12-13,15H2,2-5H3.
What are the key properties of [2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate?
[2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate has a molecular weight of 358.52 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-3-yl]methyl acetate is sourced from PubChem (CID 163067392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).