(3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

C15H15Cl3O3 — CID 135005298

IUPAC(3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESO=C1O[C@@H]2C[C@H](OCc3ccccc3)C[C@@H](Cl)[C@@H]2C1(Cl)Cl
InChIInChI=1S/C15H15Cl3O3/c16-11-6-10(20-8-9-4-2-1-3-5-9)7-12-13(11)15(17,18)14(19)21-12/h1-5,10-13H,6-8H2/t10-,11-,12-,13+/m1/s1
InChIKeyANFDNTWUXASRME-LPWJVIDDSA-N
MW349.64 g/mol
LogP3.69
Rot. Bonds3

About (3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

(3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 135005298) has the molecular formula C15H15Cl3O3 and a molecular weight of 349.64 g/mol. Its IUPAC name is (3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID135005298
Molecular FormulaC15H15Cl3O3
Molecular Weight349.64 g/mol
Exact Mass348.01
IUPAC Name(3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESO=C1O[C@@H]2C[C@H](OCc3ccccc3)C[C@@H](Cl)[C@@H]2C1(Cl)Cl
InChIInChI=1S/C15H15Cl3O3/c16-11-6-10(20-8-9-4-2-1-3-5-9)7-12-13(11)15(17,18)14(19)21-12/h1-5,10-13H,6-8H2/t10-,11-,12-,13+/m1/s1
InChIKeyANFDNTWUXASRME-LPWJVIDDSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.64
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one with MolForge

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Related Compounds

3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
(3-chlorocyclobutyl)oxymethylbenzene
CID 66344030
3-phenylmethoxycyclobutane-1-carboxamide
CID 121012391
(1R,3R,5R,6S)-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-ol
CID 122403458
(3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
CID 58134892
(1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine
CID 10354246
2,4-bis(phenylmethoxy)cyclopentan-1-ol
CID 57200651
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
4-phenylmethoxyoxane
CID 66554133
3-phenylmethoxycyclobutane-1,1-diol
CID 170382479
(1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane
CID 10595861

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (CID 135005298) is (3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is O=C1O[C@@H]2C[C@H](OCc3ccccc3)C[C@@H](Cl)[C@@H]2C1(Cl)Cl.
What is the InChIKey of (3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is ANFDNTWUXASRME-LPWJVIDDSA-N. The full InChI is InChI=1S/C15H15Cl3O3/c16-11-6-10(20-8-9-4-2-1-3-5-9)7-12-13(11)15(17,18)14(19)21-12/h1-5,10-13H,6-8H2/t10-,11-,12-,13+/m1/s1.
What are the key properties of (3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
(3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 349.64 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 135005298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).