(3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one

C15H22O3 — CID 101251464

IUPAC(3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one
SMILESCC1C[C@@H]2C[C@H]3CCC4(OCCO4)[C@@]3(C)[C@@H]2C1=O
InChIInChI=1S/C15H22O3/c1-9-7-10-8-11-3-4-15(17-5-6-18-15)14(11,2)12(10)13(9)16/h9-12H,3-8H2,1-2H3/t9?,10-,11-,12+,14-/m1/s1
InChIKeyZSVNJKPHLKBSCH-DUQDSOAYSA-N
MW250.34 g/mol
LogP2.39
Rot. Bonds

About (3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one

(3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one (PubChem CID 101251464) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one.

Molecular Properties

Compound Name(3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one
PubChem CID101251464
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one
SMILESCC1C[C@@H]2C[C@H]3CCC4(OCCO4)[C@@]3(C)[C@@H]2C1=O
InChIInChI=1S/C15H22O3/c1-9-7-10-8-11-3-4-15(17-5-6-18-15)14(11,2)12(10)13(9)16/h9-12H,3-8H2,1-2H3/t9?,10-,11-,12+,14-/m1/s1
InChIKeyZSVNJKPHLKBSCH-DUQDSOAYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one with MolForge

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Related Compounds

(3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 11481005
(3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]
CID 13967844
(3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 53348444
1-[(1'R,3'aS,6'aS)-3'a,6'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-1'-yl]ethanone
CID 54768334
(3'aR,4'R)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 134859077
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
(3'aS,3'bS,6'aR,7'aS)-3'a,5',5'-trimethylspiro[1,3-dioxolane-2,3'-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-one
CID 135048424
(9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one
CID 154719981
(1'R,4'R,9'R,12'S)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one
CID 168336315
Tricyclo[6.3.0.0(2,6)]undecan-10-one, 3-[(2-methoxyethoxy)methoxy]-2-methyl-
CID 560622
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,9-dimethyl-
CID 560626
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,11-dimethyl-
CID 560628

Frequently Asked Questions

What is the IUPAC name of (3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one?
The IUPAC name of (3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one (CID 101251464) is (3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one.
What is the SMILES notation for (3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one?
The canonical SMILES for (3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one is CC1C[C@@H]2C[C@H]3CCC4(OCCO4)[C@@]3(C)[C@@H]2C1=O.
What is the InChIKey of (3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one?
The InChIKey is ZSVNJKPHLKBSCH-DUQDSOAYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-7-10-8-11-3-4-15(17-5-6-18-15)14(11,2)12(10)13(9)16/h9-12H,3-8H2,1-2H3/t9?,10-,11-,12+,14-/m1/s1.
What are the key properties of (3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one?
(3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one has a molecular weight of 250.34 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bR,6aS,7aR)-3a,5-dimethylspiro[1,2,3b,5,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-one is sourced from PubChem (CID 101251464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).