(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

C20H28O6 — CID 162852044

IUPAC(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
SMILESC[C@@H]1CC[C@@]2(C)[C@](O)(CC[C@@H](O)[C@]2(C)O)[C@@]12C[C@H](c1ccoc1)OC2=O
InChIInChI=1S/C20H28O6/c1-12-4-7-17(2)18(3,23)15(21)5-8-20(17,24)19(12)10-14(26-16(19)22)13-6-9-25-11-13/h6,9,11-12,14-15,21,23-24H,4-5,7-8,10H2,1-3H3/t12-,14-,15-,17-,18+,19+,20-/m1/s1
InChIKeyQIAILSRHPLMWIP-RYDQSVKCSA-N
MW364.44 g/mol
LogP2.33
Rot. Bonds1

About (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

(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 (PubChem CID 162852044) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162852044
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(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
SMILESC[C@@H]1CC[C@@]2(C)[C@](O)(CC[C@@H](O)[C@]2(C)O)[C@@]12C[C@H](c1ccoc1)OC2=O
InChIInChI=1S/C20H28O6/c1-12-4-7-17(2)18(3,23)15(21)5-8-20(17,24)19(12)10-14(26-16(19)22)13-6-9-25-11-13/h6,9,11-12,14-15,21,23-24H,4-5,7-8,10H2,1-3H3/t12-,14-,15-,17-,18+,19+,20-/m1/s1
InChIKeyQIAILSRHPLMWIP-RYDQSVKCSA-N
XLogP2.33
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
[(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
[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
(2S,4aS,6aS,7R,8S,10aR,10bR)-2-(furan-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one
CID 163036741
(5'S,6aS,7S,8S,10R,10aR)-5'-(furan-3-yl)-8,10-dihydroxy-8-methylspiro[1,5,6,6a,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 12011159
[(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
[(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
5'-(furan-3-yl)-8-hydroxy-8-methylspiro[3a,4,5,6,6a,9-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3,10-trione
CID 14829114
(1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione
CID 163188236
(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
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
(4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione
CID 165413755

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@]2(C)[C@](O)(CC[C@@H](O)[C@]2(C)O)[C@@]12C[C@H](c1ccoc1)OC2=O.
What is the InChIKey of (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?
The InChIKey is QIAILSRHPLMWIP-RYDQSVKCSA-N. The full InChI is InChI=1S/C20H28O6/c1-12-4-7-17(2)18(3,23)15(21)5-8-20(17,24)19(12)10-14(26-16(19)22)13-6-9-25-11-13/h6,9,11-12,14-15,21,23-24H,4-5,7-8,10H2,1-3H3/t12-,14-,15-,17-,18+,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.44 g/mol, XLogP of 2.33, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162852044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).