methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C27H36O5 — CID 24848696

IUPACmethyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)CCC[C@@]2(C)[C@H]1[C@H](O)C[C@@H](C)[C@]2(O)CCc1ccoc1
InChIInChI=1S/C27H36O5/c1-19-16-22(28)23-25(2,27(19,30)14-10-21-11-15-32-18-21)12-7-13-26(23,24(29)31-3)17-20-8-5-4-6-9-20/h4-6,8-9,11,15,18-19,22-23,28,30H,7,10,12-14,16-17H2,1-3H3/t19-,22-,23-,25+,26+,27-/m1/s1
InChIKeyHQOMGOQKGYPWRS-VJCQHTQMSA-N
MW440.58 g/mol
LogP4.55
Rot. Bonds6

About methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 24848696) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID24848696
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Namemethyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)CCC[C@@]2(C)[C@H]1[C@H](O)C[C@@H](C)[C@]2(O)CCc1ccoc1
InChIInChI=1S/C27H36O5/c1-19-16-22(28)23-25(2,27(19,30)14-10-21-11-15-32-18-21)12-7-13-26(23,24(29)31-3)17-20-8-5-4-6-9-20/h4-6,8-9,11,15,18-19,22-23,28,30H,7,10,12-14,16-17H2,1-3H3/t19-,22-,23-,25+,26+,27-/m1/s1
InChIKeyHQOMGOQKGYPWRS-VJCQHTQMSA-N
XLogP4.55
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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

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Related Compounds

(1S,4aS,5S,6S,8S,8aS)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 98570949
[(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 20598207
(1S,4S,8R,9R,10S,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 162845938
(1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol
CID 162915590
(3S,4R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
CID 24867649
4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one
CID 162873664
[(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 (1S,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163024991
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
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 (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate
CID 101214366
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 methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 24848696) is methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is COC(=O)[C@]1(Cc2ccccc2)CCC[C@@]2(C)[C@H]1[C@H](O)C[C@@H](C)[C@]2(O)CCc1ccoc1.
What is the InChIKey of methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is HQOMGOQKGYPWRS-VJCQHTQMSA-N. The full InChI is InChI=1S/C27H36O5/c1-19-16-22(28)23-25(2,27(19,30)14-10-21-11-15-32-18-21)12-7-13-26(23,24(29)31-3)17-20-8-5-4-6-9-20/h4-6,8-9,11,15,18-19,22-23,28,30H,7,10,12-14,16-17H2,1-3H3/t19-,22-,23-,25+,26+,27-/m1/s1.
What are the key properties of methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 440.58 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 24848696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).