[(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate

C25H38O4 — CID 162984223

IUPAC[(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)CO)[C@@H]1CCC1=CCOC1
InChIInChI=1S/C25H38O4/c1-6-17(2)23(27)29-22-11-13-24(4)20(9-8-19-12-14-28-15-19)18(3)7-10-21(24)25(22,5)16-26/h6,12,20-22,26H,3,7-11,13-16H2,1-2,4-5H3/b17-6-/t20-,21+,22-,24+,25-/m1/s1
InChIKeyPUEYPOOQZNJSBJ-SOKBWVMISA-N
MW402.58 g/mol
LogP4.98
Rot. Bonds6

About [(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate

[(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162984223) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is [(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID162984223
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name[(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)CO)[C@@H]1CCC1=CCOC1
InChIInChI=1S/C25H38O4/c1-6-17(2)23(27)29-22-11-13-24(4)20(9-8-19-12-14-28-15-19)18(3)7-10-21(24)25(22,5)16-26/h6,12,20-22,26H,3,7-11,13-16H2,1-2,4-5H3/b17-6-/t20-,21+,22-,24+,25-/m1/s1
InChIKeyPUEYPOOQZNJSBJ-SOKBWVMISA-N
XLogP4.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate (CID 162984223) is [(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate is C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)CO)[C@@H]1CCC1=CCOC1.
What is the InChIKey of [(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is PUEYPOOQZNJSBJ-SOKBWVMISA-N. The full InChI is InChI=1S/C25H38O4/c1-6-17(2)23(27)29-22-11-13-24(4)20(9-8-19-12-14-28-15-19)18(3)7-10-21(24)25(22,5)16-26/h6,12,20-22,26H,3,7-11,13-16H2,1-2,4-5H3/b17-6-/t20-,21+,22-,24+,25-/m1/s1.
What are the key properties of [(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate?
[(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 402.58 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162984223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).