(3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one

C15H22O3 — CID 97044526

IUPAC(3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one
SMILESC[C@H]1CCC=C2C(=O)C[C@H]3OOC(C)(C)[C@@H]3[C@@]21C
InChIInChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3/t9-,12+,13+,15+/m0/s1
InChIKeyKXGHHSIMRWPVQM-XRFFLINXSA-N
MW250.34 g/mol
LogP3.05
Rot. Bonds

About (3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one

(3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one (PubChem CID 97044526) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one.

Molecular Properties

Compound Name(3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one
PubChem CID97044526
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one
SMILESC[C@H]1CCC=C2C(=O)C[C@H]3OOC(C)(C)[C@@H]3[C@@]21C
InChIInChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3/t9-,12+,13+,15+/m0/s1
InChIKeyKXGHHSIMRWPVQM-XRFFLINXSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one with MolForge

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Related Compounds

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CID 22297206
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CID 91753525
(1aR,1bR,2R)-1,1,1b,2-tetramethyl-1a,2,3,6a-tetrahydrocyclopropa[a]indene-4,6-dione
CID 130318621
3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one
CID 163103139
[(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate
CID 14287053
3-[(dicyclohexylamino)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4689000
2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene
CID 58321099
[(4R,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14190085
(3S,3aS,4R,4aR,5S,9aR)-3-[(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7086980
(4S,4aR,5S,9aS)-4,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 102521129
(1S,3aS,9S,9aS)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
CID 23425577

Frequently Asked Questions

What is the IUPAC name of (3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one?
The IUPAC name of (3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one (CID 97044526) is (3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one.
What is the SMILES notation for (3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one?
The canonical SMILES for (3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one is C[C@H]1CCC=C2C(=O)C[C@H]3OOC(C)(C)[C@@H]3[C@@]21C.
What is the InChIKey of (3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one?
The InChIKey is KXGHHSIMRWPVQM-XRFFLINXSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3/t9-,12+,13+,15+/m0/s1.
What are the key properties of (3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one?
(3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one has a molecular weight of 250.34 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9S,9aS,9bR)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one is sourced from PubChem (CID 97044526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).