(9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one

C19H28O3 — CID 154719981

IUPAC(9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one
SMILESCC12CCCC(=O)[C@@]13CC[C@]1(C)CC4(CC13CC2)OCCO4
InChIInChI=1S/C19H28O3/c1-15-5-3-4-14(20)19(15)9-7-16(2)12-18(21-10-11-22-18)13-17(16,19)8-6-15/h3-13H2,1-2H3/t15?,16-,17?,19+/m1/s1
InChIKeySNOKTGAGBKWIJD-AFNJWWOFSA-N
MW304.43 g/mol
LogP3.85
Rot. Bonds

About (9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one

(9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one (PubChem CID 154719981) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one.

Molecular Properties

Compound Name(9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one
PubChem CID154719981
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one
SMILESCC12CCCC(=O)[C@@]13CC[C@]1(C)CC4(CC13CC2)OCCO4
InChIInChI=1S/C19H28O3/c1-15-5-3-4-14(20)19(15)9-7-16(2)12-18(21-10-11-22-18)13-17(16,19)8-6-15/h3-13H2,1-2H3/t15?,16-,17?,19+/m1/s1
InChIKeySNOKTGAGBKWIJD-AFNJWWOFSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one 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-[(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
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'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one
CID 135019992
(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
(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
1,4,7a-Trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one
CID 91238600
(3aR,3bR,4R,6aS,7aS)-3b,4-dimethylspiro[1,3,3a,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,2'-1,3-dioxolane]-2-one
CID 11064835
(1'S,5'R)-spiro[1,3-dioxolane-2,6'-tricyclo[3.3.3.01,5]undecane]-3'-one
CID 21769815
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
(3AR,5AR,8S,8AS)-3A,5,5-Trimethyl-8-[3-(2-methyl-1,3-dioxolan-2-YL)propyl]octahydrocyclopenta[C]pentalen-1(2H)-one
CID 95565434
(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

Frequently Asked Questions

What is the IUPAC name of (9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one?
The IUPAC name of (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) is (9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one.
What is the SMILES notation for (9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one?
The canonical SMILES for (9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one is CC12CCCC(=O)[C@@]13CC[C@]1(C)CC4(CC13CC2)OCCO4.
What is the InChIKey of (9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one?
The InChIKey is SNOKTGAGBKWIJD-AFNJWWOFSA-N. The full InChI is InChI=1S/C19H28O3/c1-15-5-3-4-14(20)19(15)9-7-16(2)12-18(21-10-11-22-18)13-17(16,19)8-6-15/h3-13H2,1-2H3/t15?,16-,17?,19+/m1/s1.
What are the key properties of (9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one?
(9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one has a molecular weight of 304.43 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one is sourced from PubChem (CID 154719981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).