(3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one

C15H22O4 — CID 163011240

IUPAC(3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
SMILESC=C[C@]1(C)CC[C@@H]2[C@@H](OC(=O)[C@]2(C)O)[C@H]1C(=C)CO
InChIInChI=1S/C15H22O4/c1-5-14(3)7-6-10-12(11(14)9(2)8-16)19-13(17)15(10,4)18/h5,10-12,16,18H,1-2,6-8H2,3-4H3/t10-,11-,12-,14-,15-/m1/s1
InChIKeyLASQZSRKRLHSPX-URFZWBKFSA-N
MW266.34 g/mol
LogP1.43
Rot. Bonds3

About (3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one

(3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one (PubChem CID 163011240) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
PubChem CID163011240
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
SMILESC=C[C@]1(C)CC[C@@H]2[C@@H](OC(=O)[C@]2(C)O)[C@H]1C(=C)CO
InChIInChI=1S/C15H22O4/c1-5-14(3)7-6-10-12(11(14)9(2)8-16)19-13(17)15(10,4)18/h5,10-12,16,18H,1-2,6-8H2,3-4H3/t10-,11-,12-,14-,15-/m1/s1
InChIKeyLASQZSRKRLHSPX-URFZWBKFSA-N
XLogP1.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one with MolForge

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Related Compounds

(3aS,6S,7R,7aS)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 23253246
(2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid
CID 23253243
6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 14162546
[6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] acetate
CID 162844633
[6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 74105485
[(3aR,4S,6S,7R,7aR)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 162849323
(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 11513798
(3S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 58701530
methyl 2-[(3S,3aS,6S,7R,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
CID 11161755
(2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde
CID 162988386
[(3R,3aR,4R,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162991904
2-[(6S,7R)-6-ethenyl-4-hydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enal
CID 6711888

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The IUPAC name of (3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one (CID 163011240) is (3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one.
What is the SMILES notation for (3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The canonical SMILES for (3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one is C=C[C@]1(C)CC[C@@H]2[C@@H](OC(=O)[C@]2(C)O)[C@H]1C(=C)CO.
What is the InChIKey of (3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The InChIKey is LASQZSRKRLHSPX-URFZWBKFSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-14(3)7-6-10-12(11(14)9(2)8-16)19-13(17)15(10,4)18/h5,10-12,16,18H,1-2,6-8H2,3-4H3/t10-,11-,12-,14-,15-/m1/s1.
What are the key properties of (3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
(3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one is sourced from PubChem (CID 163011240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).