[(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

C20H28O5 — CID 102046094

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@@H]2C(CC1(C)C)[C@@H]1[C@@H]3C(=O)[C@@]4(COC(C)(C)O4)[C@]2(C)[C@@H]31
InChIInChI=1S/C20H28O5/c1-9(21)24-16-13-10(7-17(16,2)3)11-12-14(11)19(13,6)20(15(12)22)8-23-18(4,5)25-20/h10-14,16H,7-8H2,1-6H3/t10?,11-,12+,13+,14-,16-,19+,20+/m1/s1
InChIKeyZYPAXICBKKYVRD-DVZBLWFASA-N
MW348.44 g/mol
LogP2.57
Rot. Bonds1

About [(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

[(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 (PubChem CID 102046094) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102046094
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@@H]2C(CC1(C)C)[C@@H]1[C@@H]3C(=O)[C@@]4(COC(C)(C)O4)[C@]2(C)[C@@H]31
InChIInChI=1S/C20H28O5/c1-9(21)24-16-13-10(7-17(16,2)3)11-12-14(11)19(13,6)20(15(12)22)8-23-18(4,5)25-20/h10-14,16H,7-8H2,1-6H3/t10?,11-,12+,13+,14-,16-,19+,20+/m1/s1
InChIKeyZYPAXICBKKYVRD-DVZBLWFASA-N
XLogP2.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
(1R,7R,8S)-6,6-dimethoxy-3-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[6.3.0.02,4.03,7]undecan-5-one
CID 101216576
[(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate
CID 102046093

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@@H]2C(CC1(C)C)[C@@H]1[C@@H]3C(=O)[C@@]4(COC(C)(C)O4)[C@]2(C)[C@@H]31.
What is the InChIKey of [(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?
The InChIKey is ZYPAXICBKKYVRD-DVZBLWFASA-N. The full InChI is InChI=1S/C20H28O5/c1-9(21)24-16-13-10(7-17(16,2)3)11-12-14(11)19(13,6)20(15(12)22)8-23-18(4,5)25-20/h10-14,16H,7-8H2,1-6H3/t10?,11-,12+,13+,14-,16-,19+,20+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 348.44 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102046094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).