(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one

C17H26O5 — CID 162861776

IUPAC(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one
SMILESCOC(C)(C)C=C[C@]1(OC)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O
InChIInChI=1S/C17H26O5/c1-11-9-12(18)14-13(10-11)22-17(21-6,16(14,4)19)8-7-15(2,3)20-5/h7-9,13-14,19H,10H2,1-6H3/t13-,14+,16+,17-/m0/s1
InChIKeyDLCYYQBRCUDKTK-ABFRBSLYSA-N
MW310.39 g/mol
LogP2.00
Rot. Bonds4

About (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one

(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one (PubChem CID 162861776) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one.

Molecular Properties

Compound Name(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one
PubChem CID162861776
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one
SMILESCOC(C)(C)C=C[C@]1(OC)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O
InChIInChI=1S/C17H26O5/c1-11-9-12(18)14-13(10-11)22-17(21-6,16(14,4)19)8-7-15(2,3)20-5/h7-9,13-14,19H,10H2,1-6H3/t13-,14+,16+,17-/m0/s1
InChIKeyDLCYYQBRCUDKTK-ABFRBSLYSA-N
XLogP2.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.00
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

(2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one
CID 57404516
(2Z,3R,3aR,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one
CID 10399769
(2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one
CID 139207517
(2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one
CID 23253672
2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetamide
CID 59856266
6-acetyl-3,5-dimethylcyclohex-2-en-1-one
CID 3613524
5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one
CID 74326237
(3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 10829392
(3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
CID 102204168
(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 135037738
2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)pent-3-en-2-ylphosphane
CID 142155508
(4R)-3-(4-methoxy-4-methylpent-2-enylidene)-4,6-dimethyl-4H-pyrano[2,3-b]chromen-5-one
CID 163040873

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one?
The IUPAC name of (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one (CID 162861776) is (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one.
What is the SMILES notation for (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one?
The canonical SMILES for (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one is COC(C)(C)C=C[C@]1(OC)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O.
What is the InChIKey of (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one?
The InChIKey is DLCYYQBRCUDKTK-ABFRBSLYSA-N. The full InChI is InChI=1S/C17H26O5/c1-11-9-12(18)14-13(10-11)22-17(21-6,16(14,4)19)8-7-15(2,3)20-5/h7-9,13-14,19H,10H2,1-6H3/t13-,14+,16+,17-/m0/s1.
What are the key properties of (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one?
(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one has a molecular weight of 310.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one is sourced from PubChem (CID 162861776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).