(1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one

C21H22O6 — CID 163092297

IUPAC(1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one
SMILESC=CC[C@]12[C@@H]3CO[C@H]1C(OC)=C(OC)C(=O)[C@H]2[C@@H]3c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22O6/c1-4-7-21-12-9-25-20(21)19(24-3)18(23-2)17(22)16(21)15(12)11-5-6-13-14(8-11)27-10-26-13/h4-6,8,12,15-16,20H,1,7,9-10H2,2-3H3/t12-,15-,16-,20+,21-/m1/s1
InChIKeyCIYZXQSKZRSLTE-YMQVBBKESA-N
MW370.40 g/mol
LogP2.79
Rot. Bonds5

About (1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one

(1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one (PubChem CID 163092297) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one.

Molecular Properties

Compound Name(1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one
PubChem CID163092297
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one
SMILESC=CC[C@]12[C@@H]3CO[C@H]1C(OC)=C(OC)C(=O)[C@H]2[C@@H]3c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22O6/c1-4-7-21-12-9-25-20(21)19(24-3)18(23-2)17(22)16(21)15(12)11-5-6-13-14(8-11)27-10-26-13/h4-6,8,12,15-16,20H,1,7,9-10H2,2-3H3/t12-,15-,16-,20+,21-/m1/s1
InChIKeyCIYZXQSKZRSLTE-YMQVBBKESA-N
XLogP2.79
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one with MolForge

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Related Compounds

(1S,5R,6R,7R,8S)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162860299
7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 14132415
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607
7-(1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-diol
CID 163026380
(1R,6R,7R,8R,9S)-8-(1,3-benzodioxol-5-yl)-9-hydroxy-1,4-dimethoxy-7-methyl-5-prop-2-enyl-2-oxabicyclo[4.2.1]non-4-en-3-one
CID 162998508
(1R,5R,6R,7R)-7-(1,3-benzodioxol-5-yl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
CID 10569137
7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 73095608
(1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 23281533
(1S,5R,6R,7R,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162937219
(1R,5S,6R,7S,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 163068140
(3S,4R,5R)-4-(1,3-benzodioxol-5-yl)-3-ethenyl-5-(iodomethyl)oxolan-2-one
CID 100983307
2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 600366

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one?
The IUPAC name of (1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one (CID 163092297) is (1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one.
What is the SMILES notation for (1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one?
The canonical SMILES for (1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one is C=CC[C@]12[C@@H]3CO[C@H]1C(OC)=C(OC)C(=O)[C@H]2[C@@H]3c1ccc2c(c1)OCO2.
What is the InChIKey of (1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one?
The InChIKey is CIYZXQSKZRSLTE-YMQVBBKESA-N. The full InChI is InChI=1S/C21H22O6/c1-4-7-21-12-9-25-20(21)19(24-3)18(23-2)17(22)16(21)15(12)11-5-6-13-14(8-11)27-10-26-13/h4-6,8,12,15-16,20H,1,7,9-10H2,2-3H3/t12-,15-,16-,20+,21-/m1/s1.
What are the key properties of (1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one?
(1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one has a molecular weight of 370.40 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6R,10R)-2-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-10-prop-2-enyl-5-oxatricyclo[4.3.1.03,10]dec-7-en-9-one is sourced from PubChem (CID 163092297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).