(1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one

C14H12O4 — CID 122403734

IUPAC(1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one
SMILESO=C1CC[C@H]2C[C@@]12C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12O4/c15-12-4-2-9-6-14(9,12)13(16)8-1-3-10-11(5-8)18-7-17-10/h1,3,5,9H,2,4,6-7H2/t9-,14-/m0/s1
InChIKeyMBUMSIJWNBPCSY-XPTSAGLGSA-N
MW244.25 g/mol
LogP1.97
Rot. Bonds2

About (1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one

(1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one (PubChem CID 122403734) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is (1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one
PubChem CID122403734
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name(1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one
SMILESO=C1CC[C@H]2C[C@@]12C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12O4/c15-12-4-2-9-6-14(9,12)13(16)8-1-3-10-11(5-8)18-7-17-10/h1,3,5,9H,2,4,6-7H2/t9-,14-/m0/s1
InChIKeyMBUMSIJWNBPCSY-XPTSAGLGSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 59303845
CID 59303845
1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
CID 82114127
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile
CID 116920811
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide
CID 82116103
1-(1,3-benzodioxole-5-carbonyl)piperidine-2,6-dione
CID 154718540
1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone
CID 114999931
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one (CID 122403734) is (1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one is O=C1CC[C@H]2C[C@@]12C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one?
The InChIKey is MBUMSIJWNBPCSY-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H12O4/c15-12-4-2-9-6-14(9,12)13(16)8-1-3-10-11(5-8)18-7-17-10/h1,3,5,9H,2,4,6-7H2/t9-,14-/m0/s1.
What are the key properties of (1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one?
(1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one has a molecular weight of 244.25 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-(1,3-benzodioxole-5-carbonyl)bicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 122403734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).