[(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate

C25H32O7 — CID 163089319

IUPAC[(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate
SMILESC=C1CC[C@@]2(C)[C@](O)(CC[C@@H](OC(=O)C(C)=CC)[C@]2(C)O)[C@@]12C[C@H](c1ccoc1)OC2=O
InChIInChI=1S/C25H32O7/c1-6-15(2)20(26)32-19-8-11-25(29)22(4,23(19,5)28)10-7-16(3)24(25)13-18(31-21(24)27)17-9-12-30-14-17/h6,9,12,14,18-19,28-29H,3,7-8,10-11,13H2,1-2,4-5H3/t18-,19-,22-,23+,24+,25-/m1/s1
InChIKeyDXDSDKBPFWLRDV-GOLUXMAOSA-N
MW444.52 g/mol
LogP3.76
Rot. Bonds3

About [(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate

[(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate (PubChem CID 163089319) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is [(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate
PubChem CID163089319
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name[(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate
SMILESC=C1CC[C@@]2(C)[C@](O)(CC[C@@H](OC(=O)C(C)=CC)[C@]2(C)O)[C@@]12C[C@H](c1ccoc1)OC2=O
InChIInChI=1S/C25H32O7/c1-6-15(2)20(26)32-19-8-11-25(29)22(4,23(19,5)28)10-7-16(3)24(25)13-18(31-21(24)27)17-9-12-30-14-17/h6,9,12,14,18-19,28-29H,3,7-8,10-11,13H2,1-2,4-5H3/t18-,19-,22-,23+,24+,25-/m1/s1
InChIKeyDXDSDKBPFWLRDV-GOLUXMAOSA-N
XLogP3.76
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2R,4aR,5R,5'R,6S,8aS)-5'-(furan-3-yl)-1,4a,6-trihydroxy-1,6,8a-trimethyl-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] acetate
CID 162865620
[(1R,2R,3R,5R,5'R,6R,8aS)-5'-(furan-3-yl)-1,3-dihydroxy-1,6,8a-trimethyl-2'-oxospiro[3,6,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] (Z)-2-methylbut-2-enoate
CID 162854968
(3R,4R,4aS,5'R,7S,8R,8aR)-5'-(furan-3-yl)-3,4,7,8a-tetrahydroxy-4,4a,7-trimethylspiro[2,3,5,6-tetrahydro-1H-naphthalene-8,3'-oxolane]-2'-one
CID 163034015
(3R,4R,4aS,5'R,7R,8R,8aR)-5'-(furan-3-yl)-3,4,8a-trihydroxy-4,4a,7-trimethylspiro[1,2,3,5,6,7-hexahydronaphthalene-8,3'-oxolane]-2'-one
CID 162852044
methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate
CID 163673951
[(2S,6aS,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
CID 143111691
[5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate
CID 14707164
dimethyl (1S,2R,4aR,5S,5'R,6S,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 162992763
dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 51692856
[(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate
CID 10684903
[6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate
CID 163116319
(1S,2R,3S,5'R,6R,7R)-5'-(furan-3-yl)-3-hydroxy-3,6,7-trimethylspiro[9-oxatricyclo[5.2.2.01,6]undecane-2,3'-oxolane]-2',8-dione
CID 14707184

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate?
The IUPAC name of [(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate (CID 163089319) is [(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate is C=C1CC[C@@]2(C)[C@](O)(CC[C@@H](OC(=O)C(C)=CC)[C@]2(C)O)[C@@]12C[C@H](c1ccoc1)OC2=O.
What is the InChIKey of [(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate?
The InChIKey is DXDSDKBPFWLRDV-GOLUXMAOSA-N. The full InChI is InChI=1S/C25H32O7/c1-6-15(2)20(26)32-19-8-11-25(29)22(4,23(19,5)28)10-7-16(3)24(25)13-18(31-21(24)27)17-9-12-30-14-17/h6,9,12,14,18-19,28-29H,3,7-8,10-11,13H2,1-2,4-5H3/t18-,19-,22-,23+,24+,25-/m1/s1.
What are the key properties of [(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate?
[(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate has a molecular weight of 444.52 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163089319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).