(1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one

C15H14O5 — CID 11403079

IUPAC(1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one
SMILESCOc1cc([C@H]2[C@@H]3C=CC[C@H]2C(=O)O3)cc2c1OCO2
InChIInChI=1S/C15H14O5/c1-17-11-5-8(6-12-14(11)19-7-18-12)13-9-3-2-4-10(13)20-15(9)16/h2,4-6,9-10,13H,3,7H2,1H3/t9-,10+,13-/m1/s1
InChIKeyDFMLDHMLFIOQHT-GBIKHYSHSA-N
MW274.27 g/mol
LogP2.01
Rot. Bonds2

About (1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one

(1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 11403079) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is (1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name(1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one
PubChem CID11403079
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name(1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one
SMILESCOc1cc([C@H]2[C@@H]3C=CC[C@H]2C(=O)O3)cc2c1OCO2
InChIInChI=1S/C15H14O5/c1-17-11-5-8(6-12-14(11)19-7-18-12)13-9-3-2-4-10(13)20-15(9)16/h2,4-6,9-10,13H,3,7H2,1H3/t9-,10+,13-/m1/s1
InChIKeyDFMLDHMLFIOQHT-GBIKHYSHSA-N
XLogP2.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol
CID 11844270
5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
CID 42608126
6-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
CID 12697528
(2R)-5,6,7-trimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
CID 162961417
(3R,4S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 162900594
(4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1089665
4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3581045
4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one
CID 162969275
7-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 169419561
3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 51325748
(1S,5S,6R,7R,8S)-8-hydroxy-3-methoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 101282030
4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135656127

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of (1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one (CID 11403079) is (1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for (1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for (1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one is COc1cc([C@H]2[C@@H]3C=CC[C@H]2C(=O)O3)cc2c1OCO2.
What is the InChIKey of (1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is DFMLDHMLFIOQHT-GBIKHYSHSA-N. The full InChI is InChI=1S/C15H14O5/c1-17-11-5-8(6-12-14(11)19-7-18-12)13-9-3-2-4-10(13)20-15(9)16/h2,4-6,9-10,13H,3,7H2,1H3/t9-,10+,13-/m1/s1.
What are the key properties of (1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one?
(1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 274.27 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 11403079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).