(2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one

C20H32O3 — CID 101289579

IUPAC(2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one
SMILESC[C@H]1CC(=O)O[C@@]12C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]1(C)O2
InChIInChI=1S/C20H32O3/c1-13-11-16(21)22-20(13)12-15-18(4)9-6-8-17(2,3)14(18)7-10-19(15,5)23-20/h13-15H,6-12H2,1-5H3/t13-,14-,15+,18-,19+,20+/m0/s1
InChIKeyKAGCRWLNBYIZTL-GCAZHLJYSA-N
MW320.47 g/mol
LogP4.69
Rot. Bonds

About (2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one

(2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one (PubChem CID 101289579) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one
PubChem CID101289579
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one
SMILESC[C@H]1CC(=O)O[C@@]12C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]1(C)O2
InChIInChI=1S/C20H32O3/c1-13-11-16(21)22-20(13)12-15-18(4)9-6-8-17(2,3)14(18)7-10-19(15,5)23-20/h13-15H,6-12H2,1-5H3/t13-,14-,15+,18-,19+,20+/m0/s1
InChIKeyKAGCRWLNBYIZTL-GCAZHLJYSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one with MolForge

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Related Compounds

(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 159370591
(4aR,10aS,10bR)-3,3,4a,7,7,10a-hexamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134865617
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 71580669
(3S,4aS,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 10039893
(3S,4aR,6aR,10aR,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 11872219
(3R,4aR,6aS,10aS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134450924
(3aS,5aS,9aR,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 12838595
(3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 11107366
2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
CID 14830297
2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde
CID 101063633
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582
3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 619276

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one?
The IUPAC name of (2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one (CID 101289579) is (2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one.
What is the SMILES notation for (2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one?
The canonical SMILES for (2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one is C[C@H]1CC(=O)O[C@@]12C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]1(C)O2.
What is the InChIKey of (2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one?
The InChIKey is KAGCRWLNBYIZTL-GCAZHLJYSA-N. The full InChI is InChI=1S/C20H32O3/c1-13-11-16(21)22-20(13)12-15-18(4)9-6-8-17(2,3)14(18)7-10-19(15,5)23-20/h13-15H,6-12H2,1-5H3/t13-,14-,15+,18-,19+,20+/m0/s1.
What are the key properties of (2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one?
(2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one has a molecular weight of 320.47 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one is sourced from PubChem (CID 101289579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).