(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one

C18H20O3 — CID 6447008

IUPAC(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)CCC2CCCCC12
InChIInChI=1S/C18H20O3/c19-18-14(7-6-13-3-1-2-4-15(13)18)9-12-5-8-16-17(10-12)21-11-20-16/h5,8-10,13,15H,1-4,6-7,11H2/b14-9+
InChIKeyVSWCCPRVWCTGOE-NTEUORMPSA-N
MW284.36 g/mol
LogP3.97
Rot. Bonds1

About (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one

(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 6447008) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID6447008
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)CCC2CCCCC12
InChIInChI=1S/C18H20O3/c19-18-14(7-6-13-3-1-2-4-15(13)18)9-12-5-8-16-17(10-12)21-11-20-16/h5,8-10,13,15H,1-4,6-7,11H2/b14-9+
InChIKeyVSWCCPRVWCTGOE-NTEUORMPSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6523576
(2Z,3R,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6552301
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one
CID 3053410
(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7276934
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-ol
CID 6447014
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11602992
2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 171150785
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one
CID 6952318
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one
CID 102535368
(7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 46859224

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one (CID 6447008) is (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one is O=C1/C(=C/c2ccc3c(c2)OCO3)CCC2CCCCC12.
What is the InChIKey of (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is VSWCCPRVWCTGOE-NTEUORMPSA-N. The full InChI is InChI=1S/C18H20O3/c19-18-14(7-6-13-3-1-2-4-15(13)18)9-12-5-8-16-17(10-12)21-11-20-16/h5,8-10,13,15H,1-4,6-7,11H2/b14-9+.
What are the key properties of (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one?
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 284.36 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 6447008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).