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

C24H34O6 — CID 11875693

IUPACmethyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CCc3ccoc3C=O)[C@H](COC(C)=O)CC[C@@H]21
InChIInChI=1S/C24H34O6/c1-16(26)30-15-18-7-9-21-23(2,11-5-12-24(21,3)22(27)28-4)19(18)8-6-17-10-13-29-20(17)14-25/h10,13-14,18-19,21H,5-9,11-12,15H2,1-4H3/t18-,19-,21-,23+,24+/m0/s1
InChIKeyZHHSQWXVDIXZCB-WBNGOHOVSA-N
MW418.53 g/mol
LogP4.60
Rot. Bonds7

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

methyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 11875693) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is methyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID11875693
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Namemethyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CCc3ccoc3C=O)[C@H](COC(C)=O)CC[C@@H]21
InChIInChI=1S/C24H34O6/c1-16(26)30-15-18-7-9-21-23(2,11-5-12-24(21,3)22(27)28-4)19(18)8-6-17-10-13-29-20(17)14-25/h10,13-14,18-19,21H,5-9,11-12,15H2,1-4H3/t18-,19-,21-,23+,24+/m0/s1
InChIKeyZHHSQWXVDIXZCB-WBNGOHOVSA-N
XLogP4.60
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 73197781
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,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 (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10649687
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 (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 (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 (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
(1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 10840118
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 11875693) is methyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CCc3ccoc3C=O)[C@H](COC(C)=O)CC[C@@H]21.
What is the InChIKey of methyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is ZHHSQWXVDIXZCB-WBNGOHOVSA-N. The full InChI is InChI=1S/C24H34O6/c1-16(26)30-15-18-7-9-21-23(2,11-5-12-24(21,3)22(27)28-4)19(18)8-6-17-10-13-29-20(17)14-25/h10,13-14,18-19,21H,5-9,11-12,15H2,1-4H3/t18-,19-,21-,23+,24+/m0/s1.
What are the key properties of methyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 418.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 11875693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).