[(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate

C21H30O3 — CID 11110333

IUPAC[(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate
SMILESCC(=O)OC1=C2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]23C)C(C(C)=O)=C1
InChIInChI=1S/C21H30O3/c1-13(22)15-12-16(24-14(2)23)18-20(15,5)11-8-17-19(3,4)9-7-10-21(17,18)6/h12,17H,7-11H2,1-6H3/t17-,20-,21-/m1/s1
InChIKeyJJXLJDPRFBHWQK-DUXKGJEZSA-N
MW330.47 g/mol
LogP4.97
Rot. Bonds2

About [(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate

[(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate (PubChem CID 11110333) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is [(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate
PubChem CID11110333
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name[(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate
SMILESCC(=O)OC1=C2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]23C)C(C(C)=O)=C1
InChIInChI=1S/C21H30O3/c1-13(22)15-12-16(24-14(2)23)18-20(15,5)11-8-17-19(3,4)9-7-10-21(17,18)6/h12,17H,7-11H2,1-6H3/t17-,20-,21-/m1/s1
InChIKeyJJXLJDPRFBHWQK-DUXKGJEZSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-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

(3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate
CID 11129114
[(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate
CID 162908373
1-(3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-yl)ethanone
CID 22297961
1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one
CID 22967436
[(4bS,8aS)-4-acetyloxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-yl] acetate
CID 11003905
(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10489226
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503
10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one
CID 162964661
(4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 638511
[(2R,7R)-15,16-diacetyloxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid
CID 71736477
(E)-4-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)but-3-en-2-one
CID 155711820

Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate?
The IUPAC name of [(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate (CID 11110333) is [(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate.
What is the SMILES notation for [(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate?
The canonical SMILES for [(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate is CC(=O)OC1=C2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]23C)C(C(C)=O)=C1.
What is the InChIKey of [(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate?
The InChIKey is JJXLJDPRFBHWQK-DUXKGJEZSA-N. The full InChI is InChI=1S/C21H30O3/c1-13(22)15-12-16(24-14(2)23)18-20(15,5)11-8-17-19(3,4)9-7-10-21(17,18)6/h12,17H,7-11H2,1-6H3/t17-,20-,21-/m1/s1.
What are the key properties of [(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate?
[(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate has a molecular weight of 330.47 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate is sourced from PubChem (CID 11110333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).