2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol

C13H22O3 — CID 24894749

IUPAC2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol
SMILESCOC1C[C@H]2CC=C(CCO)[C@@H](C)C[C@@H]2O1
InChIInChI=1S/C13H22O3/c1-9-7-12-11(8-13(15-2)16-12)4-3-10(9)5-6-14/h3,9,11-14H,4-8H2,1-2H3/t9-,11+,12-,13?/m0/s1
InChIKeyHEENPTIPOGAPAQ-TXECMVRBSA-N
MW226.32 g/mol
LogP2.10
Rot. Bonds3

About 2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol

2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol (PubChem CID 24894749) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol.

Molecular Properties

Compound Name2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol
PubChem CID24894749
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol
SMILESCOC1C[C@H]2CC=C(CCO)[C@@H](C)C[C@@H]2O1
InChIInChI=1S/C13H22O3/c1-9-7-12-11(8-13(15-2)16-12)4-3-10(9)5-6-14/h3,9,11-14H,4-8H2,1-2H3/t9-,11+,12-,13?/m0/s1
InChIKeyHEENPTIPOGAPAQ-TXECMVRBSA-N
XLogP2.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.10
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 2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol?
The IUPAC name of 2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol (CID 24894749) is 2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol.
What is the SMILES notation for 2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol?
The canonical SMILES for 2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol is COC1C[C@H]2CC=C(CCO)[C@@H](C)C[C@@H]2O1.
What is the InChIKey of 2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol?
The InChIKey is HEENPTIPOGAPAQ-TXECMVRBSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-7-12-11(8-13(15-2)16-12)4-3-10(9)5-6-14/h3,9,11-14H,4-8H2,1-2H3/t9-,11+,12-,13?/m0/s1.
What are the key properties of 2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol?
2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol has a molecular weight of 226.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,8aS)-2-methoxy-7-methyl-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]ethanol is sourced from PubChem (CID 24894749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).