[(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate

C20H30O5 — CID 102046095

IUPAC[(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](C[C@H]3CC(=O)[C@@]4(COC(C)(C)O4)[C@]32C)CC1(C)C
InChIInChI=1S/C20H30O5/c1-11(21)24-16-15-12(9-17(16,2)3)7-13-8-14(22)20(19(13,15)6)10-23-18(4,5)25-20/h12-13,15-16H,7-10H2,1-6H3/t12-,13-,15-,16+,19+,20-/m0/s1
InChIKeyMDLUPDWDRGSTCR-FUECBATOSA-N
MW350.46 g/mol
LogP3.10
Rot. Bonds1

About [(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate

[(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate (PubChem CID 102046095) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate.

Molecular Properties

Compound Name[(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate
PubChem CID102046095
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name[(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](C[C@H]3CC(=O)[C@@]4(COC(C)(C)O4)[C@]32C)CC1(C)C
InChIInChI=1S/C20H30O5/c1-11(21)24-16-15-12(9-17(16,2)3)7-13-8-14(22)20(19(13,15)6)10-23-18(4,5)25-20/h12-13,15-16H,7-10H2,1-6H3/t12-,13-,15-,16+,19+,20-/m0/s1
InChIKeyMDLUPDWDRGSTCR-FUECBATOSA-N
XLogP3.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate with MolForge

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Related Compounds

Cerrenin E
CID 170988604
[(1'R,3'S,4S,7'R,8'R,9'R)-2,2,7',10',10'-pentamethyl-5'-oxospiro[1,3-dioxolane-4,6'-tetracyclo[6.3.0.02,4.03,7]undecane]-9'-yl] acetate
CID 49788464
ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate
CID 135018402
[(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 139248137
(5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one
CID 53355433
ethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate
CID 11012276
(1R,3R,6R,8S,10R)-8-tert-butyl-6-(methoxymethoxy)-2,4,16-trioxapentacyclo[8.4.2.01,11.03,7.07,11]hexadecane-5,14,15-trione
CID 21582377
ethyl (1'S,5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate
CID 54768337
[(2'S,3'R,4S,4'S,7'R,8'R,9'R)-2,2,7',10',10'-pentamethyl-5'-oxospiro[1,3-dioxolane-4,6'-tetracyclo[6.3.0.02,4.03,7]undecane]-9'-yl] acetate
CID 102046094
(6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 122228613

Frequently Asked Questions

What is the IUPAC name of [(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate?
The IUPAC name of [(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate (CID 102046095) is [(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate.
What is the SMILES notation for [(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate?
The canonical SMILES for [(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@@H](C[C@H]3CC(=O)[C@@]4(COC(C)(C)O4)[C@]32C)CC1(C)C.
What is the InChIKey of [(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate?
The InChIKey is MDLUPDWDRGSTCR-FUECBATOSA-N. The full InChI is InChI=1S/C20H30O5/c1-11(21)24-16-15-12(9-17(16,2)3)7-13-8-14(22)20(19(13,15)6)10-23-18(4,5)25-20/h12-13,15-16H,7-10H2,1-6H3/t12-,13-,15-,16+,19+,20-/m0/s1.
What are the key properties of [(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate?
[(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate has a molecular weight of 350.46 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate is sourced from PubChem (CID 102046095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).