(3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one

C9H14O3 — CID 10511353

IUPAC(3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
SMILESC[C@H]1CCC[C@H]2OC(=O)C[C@H]2O1
InChIInChI=1S/C9H14O3/c1-6-3-2-4-7-8(11-6)5-9(10)12-7/h6-8H,2-5H2,1H3/t6-,7+,8+/m0/s1
InChIKeyHYLRYDCKNGCWHZ-XLPZGREQSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds

About (3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one

(3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one (PubChem CID 10511353) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one.

Molecular Properties

Compound Name(3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
PubChem CID10511353
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
SMILESC[C@H]1CCC[C@H]2OC(=O)C[C@H]2O1
InChIInChI=1S/C9H14O3/c1-6-3-2-4-7-8(11-6)5-9(10)12-7/h6-8H,2-5H2,1H3/t6-,7+,8+/m0/s1
InChIKeyHYLRYDCKNGCWHZ-XLPZGREQSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
The IUPAC name of (3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one (CID 10511353) is (3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one.
What is the SMILES notation for (3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
The canonical SMILES for (3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one is C[C@H]1CCC[C@H]2OC(=O)C[C@H]2O1.
What is the InChIKey of (3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
The InChIKey is HYLRYDCKNGCWHZ-XLPZGREQSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-3-2-4-7-8(11-6)5-9(10)12-7/h6-8H,2-5H2,1H3/t6-,7+,8+/m0/s1.
What are the key properties of (3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
(3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one is sourced from PubChem (CID 10511353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).