(2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one

C19H20O5 — CID 102354850

IUPAC(2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one
SMILESC=CC[C@]12CC=CC(=O)[C@]1(O)O[C@H](c1ccc3c(c1)OCO3)[C@@H]2C
InChIInChI=1S/C19H20O5/c1-3-8-18-9-4-5-16(20)19(18,21)24-17(12(18)2)13-6-7-14-15(10-13)23-11-22-14/h3-7,10,12,17,21H,1,8-9,11H2,2H3/t12-,17-,18+,19-/m0/s1
InChIKeyZWZOJVXHAOTSDM-RCUQFMMVSA-N
MW328.36 g/mol
LogP2.90
Rot. Bonds3

About (2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one

(2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one (PubChem CID 102354850) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is (2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one.

Molecular Properties

Compound Name(2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one
PubChem CID102354850
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one
SMILESC=CC[C@]12CC=CC(=O)[C@]1(O)O[C@H](c1ccc3c(c1)OCO3)[C@@H]2C
InChIInChI=1S/C19H20O5/c1-3-8-18-9-4-5-16(20)19(18,21)24-17(12(18)2)13-6-7-14-15(10-13)23-11-22-14/h3-7,10,12,17,21H,1,8-9,11H2,2H3/t12-,17-,18+,19-/m0/s1
InChIKeyZWZOJVXHAOTSDM-RCUQFMMVSA-N
XLogP2.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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,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
7-(1,3-benzodioxol-5-yl)-8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octan-2-one
CID 163047324
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
(2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
CID 13336517
(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
(1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one
CID 162820338
(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
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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one?
The IUPAC name of (2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one (CID 102354850) is (2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one.
What is the SMILES notation for (2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one?
The canonical SMILES for (2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one is C=CC[C@]12CC=CC(=O)[C@]1(O)O[C@H](c1ccc3c(c1)OCO3)[C@@H]2C.
What is the InChIKey of (2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one?
The InChIKey is ZWZOJVXHAOTSDM-RCUQFMMVSA-N. The full InChI is InChI=1S/C19H20O5/c1-3-8-18-9-4-5-16(20)19(18,21)24-17(12(18)2)13-6-7-14-15(10-13)23-11-22-14/h3-7,10,12,17,21H,1,8-9,11H2,2H3/t12-,17-,18+,19-/m0/s1.
What are the key properties of (2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one?
(2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one has a molecular weight of 328.36 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one is sourced from PubChem (CID 102354850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).