(5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one

C20H32O3 — CID 163818160

IUPAC(5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one
SMILESCC12CC[C@H]3C(C)(C)C4(CC[C@]3(C)[C@H]1CCC2=O)OCCCO4
InChIInChI=1S/C20H32O3/c1-17(2)14-8-9-19(4)15(6-7-16(19)21)18(14,3)10-11-20(17)22-12-5-13-23-20/h14-15H,5-13H2,1-4H3/t14-,15+,18-,19?/m0/s1
InChIKeyNTCLEDWTSLOHAD-QILHDJAHSA-N
MW320.47 g/mol
LogP4.34
Rot. Bonds

About (5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one

(5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one (PubChem CID 163818160) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one.

Molecular Properties

Compound Name(5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one
PubChem CID163818160
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one
SMILESCC12CC[C@H]3C(C)(C)C4(CC[C@]3(C)[C@H]1CCC2=O)OCCCO4
InChIInChI=1S/C20H32O3/c1-17(2)14-8-9-19(4)15(6-7-16(19)21)18(14,3)10-11-20(17)22-12-5-13-23-20/h14-15H,5-13H2,1-4H3/t14-,15+,18-,19?/m0/s1
InChIKeyNTCLEDWTSLOHAD-QILHDJAHSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one with MolForge

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Related Compounds

(2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one
CID 154967058
(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde
CID 88858959
(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
CID 135009606
6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 13215924
(5'S,8'R,9'S,10'R,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11867895
(8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70090110
(1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol
CID 122184962
2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328376
(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 12506826
(13S)-13-methylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
CID 58840694
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(1S,4S)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98193234

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one?
The IUPAC name of (5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one (CID 163818160) is (5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one.
What is the SMILES notation for (5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one?
The canonical SMILES for (5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one is CC12CC[C@H]3C(C)(C)C4(CC[C@]3(C)[C@H]1CCC2=O)OCCCO4.
What is the InChIKey of (5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one?
The InChIKey is NTCLEDWTSLOHAD-QILHDJAHSA-N. The full InChI is InChI=1S/C20H32O3/c1-17(2)14-8-9-19(4)15(6-7-16(19)21)18(14,3)10-11-20(17)22-12-5-13-23-20/h14-15H,5-13H2,1-4H3/t14-,15+,18-,19?/m0/s1.
What are the key properties of (5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one?
(5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one has a molecular weight of 320.47 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one is sourced from PubChem (CID 163818160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).