(3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

C13H20O3 — CID 24829133

IUPAC(3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESC[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC=C1CCO
InChIInChI=1S/C13H20O3/c1-8-7-12-11(9(2)13(15)16-12)4-3-10(8)5-6-14/h3,8-9,11-12,14H,4-7H2,1-2H3/t8-,9-,11+,12+/m1/s1
InChIKeyMOXJTUNOIGNZKZ-LSKIRQOJSA-N
MW224.30 g/mol
LogP1.90
Rot. Bonds2

About (3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

(3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (PubChem CID 24829133) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
PubChem CID24829133
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESC[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC=C1CCO
InChIInChI=1S/C13H20O3/c1-8-7-12-11(9(2)13(15)16-12)4-3-10(8)5-6-14/h3,8-9,11-12,14H,4-7H2,1-2H3/t8-,9-,11+,12+/m1/s1
InChIKeyMOXJTUNOIGNZKZ-LSKIRQOJSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The IUPAC name of (3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (CID 24829133) is (3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for (3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is C[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC=C1CCO.
What is the InChIKey of (3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The InChIKey is MOXJTUNOIGNZKZ-LSKIRQOJSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-7-12-11(9(2)13(15)16-12)4-3-10(8)5-6-14/h3,8-9,11-12,14H,4-7H2,1-2H3/t8-,9-,11+,12+/m1/s1.
What are the key properties of (3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
(3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one has a molecular weight of 224.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 24829133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).