(3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

C16H20O3 — CID 23254450

IUPAC(3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESO=C1C[C@@H]2CC[C@@H](COCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C16H20O3/c17-16-9-14-7-6-13(8-15(14)19-16)11-18-10-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14+,15+/m1/s1
InChIKeyZUXCVQLZOKGYSJ-ILXRZTDVSA-N
MW260.33 g/mol
LogP2.93
Rot. Bonds4

About (3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

(3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 23254450) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID23254450
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESO=C1C[C@@H]2CC[C@@H](COCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C16H20O3/c17-16-9-14-7-6-13(8-15(14)19-16)11-18-10-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14+,15+/m1/s1
InChIKeyZUXCVQLZOKGYSJ-ILXRZTDVSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one with MolForge

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Related Compounds

[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
cis-(1R,3S)-3-(phenylmethoxymethyl)cyclopentan-1-amine
CID 86659751
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
5-phenylmethoxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14002041
(3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254451
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one
CID 141134991
(3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67345273
(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one
CID 44605808
(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
CID 14667665
(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
5-(phenylmethoxymethyl)cyclooctan-1-one
CID 10900938

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 23254450) is (3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is O=C1C[C@@H]2CC[C@@H](COCc3ccccc3)C[C@@H]2O1.
What is the InChIKey of (3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is ZUXCVQLZOKGYSJ-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H20O3/c17-16-9-14-7-6-13(8-15(14)19-16)11-18-10-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14+,15+/m1/s1.
What are the key properties of (3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 260.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 23254450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).