(3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one

C10H16O5 — CID 638813

IUPAC(3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one
SMILESCOC1(OC)CC[C@@H](O)[C@H]2COC(=O)[C@@H]21
InChIInChI=1S/C10H16O5/c1-13-10(14-2)4-3-7(11)6-5-15-9(12)8(6)10/h6-8,11H,3-5H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyUXLRYWRXBLYBKK-BWZBUEFSSA-N
MW216.23 g/mol
LogP-0.08
Rot. Bonds2

About (3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one

(3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one (PubChem CID 638813) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one
PubChem CID638813
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one
SMILESCOC1(OC)CC[C@@H](O)[C@H]2COC(=O)[C@@H]21
InChIInChI=1S/C10H16O5/c1-13-10(14-2)4-3-7(11)6-5-15-9(12)8(6)10/h6-8,11H,3-5H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyUXLRYWRXBLYBKK-BWZBUEFSSA-N
XLogP-0.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-Oxa-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid monomethyl ester
CID 44271386
(1R,4S)-7-Oxa-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid monopropyl ester
CID 44291989
(1R,4S)-7-Oxa-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid monomethyl ester
CID 44292106
7-Oxa-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid monopropyl ester
CID 44271372
7-Oxa-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid monoethyl ester
CID 44271376
(1R,4S)-7-Oxa-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid monoethyl ester
CID 44292122
7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, monomethyl ester
CID 3044353
rac-(1R,2S,3R,4S)-3-(methoxycarbonyl)-7-oxabicyclo(2.2.1)heptane-2-carboxylic acid
CID 12741771
3-(Propoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 246837
7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, monoethyl ester, (exo,exo)-
CID 176109
7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, isopropyl ester, exo-(Z)-
CID 207351
[(3aS,4S,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl] acetate
CID 76325951

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one (CID 638813) is (3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one is COC1(OC)CC[C@@H](O)[C@H]2COC(=O)[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is UXLRYWRXBLYBKK-BWZBUEFSSA-N. The full InChI is InChI=1S/C10H16O5/c1-13-10(14-2)4-3-7(11)6-5-15-9(12)8(6)10/h6-8,11H,3-5H2,1-2H3/t6-,7-,8-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one?
(3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 216.23 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 638813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).