(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

C16H24O3 — CID 135048424

IUPAC(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
SMILESCC1(C)C[C@H]2C[C@@H]3CCC4(OCCO4)[C@]3(C)[C@H]2C1=O
InChIInChI=1S/C16H24O3/c1-14(2)9-10-8-11-4-5-16(18-6-7-19-16)15(11,3)12(10)13(14)17/h10-12H,4-9H2,1-3H3/t10-,11+,12-,15+/m1/s1
InChIKeyHMAPHXYNEVUARQ-ZAZJYDDPSA-N
MW264.36 g/mol
LogP2.78
Rot. Bonds

About (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

(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 (PubChem CID 135048424) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135048424
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(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
SMILESCC1(C)C[C@H]2C[C@@H]3CCC4(OCCO4)[C@]3(C)[C@H]2C1=O
InChIInChI=1S/C16H24O3/c1-14(2)9-10-8-11-4-5-16(18-6-7-19-16)15(11,3)12(10)13(14)17/h10-12H,4-9H2,1-3H3/t10-,11+,12-,15+/m1/s1
InChIKeyHMAPHXYNEVUARQ-ZAZJYDDPSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 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
(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
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxy ethoxy)methoxy]-5-methyl-
CID 560630

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C[C@H]2C[C@@H]3CCC4(OCCO4)[C@]3(C)[C@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is HMAPHXYNEVUARQ-ZAZJYDDPSA-N. The full InChI is InChI=1S/C16H24O3/c1-14(2)9-10-8-11-4-5-16(18-6-7-19-16)15(11,3)12(10)13(14)17/h10-12H,4-9H2,1-3H3/t10-,11+,12-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 264.36 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135048424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).