(3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one

C14H20O3 — CID 10933485

IUPAC(3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one
SMILESC[C@H]1CC(=O)C=C[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C14H20O3/c1-10-9-11(15)3-5-13(2)12(10)4-6-14(13)16-7-8-17-14/h3,5,10,12H,4,6-9H2,1-2H3/t10-,12-,13-/m0/s1
InChIKeyVTQMQZGCZAGBPS-DRZSPHRISA-N
MW236.31 g/mol
LogP2.31
Rot. Bonds

About (3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one

(3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one (PubChem CID 10933485) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one.

Molecular Properties

Compound Name(3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one
PubChem CID10933485
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one
SMILESC[C@H]1CC(=O)C=C[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C14H20O3/c1-10-9-11(15)3-5-13(2)12(10)4-6-14(13)16-7-8-17-14/h3,5,10,12H,4,6-9H2,1-2H3/t10-,12-,13-/m0/s1
InChIKeyVTQMQZGCZAGBPS-DRZSPHRISA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one with MolForge

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Related Compounds

(1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 10727636
(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one
CID 11032749
(3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one
CID 53348455
(3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one
CID 53348457
(3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one
CID 56958896
(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one
CID 134840149
5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one
CID 134840802
(3'aR,7'aS)-3',3',3'a,7'a-tetramethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020025
(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020109
(3'aS,7'aR)-3',3',7'a-trimethylspiro[1,3-dioxolane-2,2'-3a,4-dihydro-1H-indene]-5'-one
CID 135040796
(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 139249585
Bicyclo[4.3.0]non-2-en-4-one, 9-[(2-methoxyethoxy) methoxy]-1-methyl-
CID 547949

Frequently Asked Questions

What is the IUPAC name of (3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one?
The IUPAC name of (3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one (CID 10933485) is (3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one.
What is the SMILES notation for (3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one?
The canonical SMILES for (3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one is C[C@H]1CC(=O)C=C[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of (3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one?
The InChIKey is VTQMQZGCZAGBPS-DRZSPHRISA-N. The full InChI is InChI=1S/C14H20O3/c1-10-9-11(15)3-5-13(2)12(10)4-6-14(13)16-7-8-17-14/h3,5,10,12H,4,6-9H2,1-2H3/t10-,12-,13-/m0/s1.
What are the key properties of (3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one?
(3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one has a molecular weight of 236.31 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one is sourced from PubChem (CID 10933485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).