(3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one

C16H17ClO3 — CID 14919491

IUPAC(3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESO=C1C[C@H]2C[C@@H](OCc3ccccc3)C=C[C@@H](Cl)[C@H]2O1
InChIInChI=1S/C16H17ClO3/c17-14-7-6-13(8-12-9-15(18)20-16(12)14)19-10-11-4-2-1-3-5-11/h1-7,12-14,16H,8-10H2/t12-,13+,14-,16+/m1/s1
InChIKeyQVUOFDUINSCFRI-CTASWTNQSA-N
MW292.76 g/mol
LogP3.07
Rot. Bonds3

About (3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one

(3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one (PubChem CID 14919491) has the molecular formula C16H17ClO3 and a molecular weight of 292.76 g/mol. Its IUPAC name is (3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one
PubChem CID14919491
Molecular FormulaC16H17ClO3
Molecular Weight292.76 g/mol
Exact Mass292.09
IUPAC Name(3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESO=C1C[C@H]2C[C@@H](OCc3ccccc3)C=C[C@@H](Cl)[C@H]2O1
InChIInChI=1S/C16H17ClO3/c17-14-7-6-13(8-12-9-15(18)20-16(12)14)19-10-11-4-2-1-3-5-11/h1-7,12-14,16H,8-10H2/t12-,13+,14-,16+/m1/s1
InChIKeyQVUOFDUINSCFRI-CTASWTNQSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 14593673
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CID 71505779
8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162664103
(3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one
CID 15545459
(4-phenylmethoxycyclopent-2-en-1-yl) acetate
CID 22754072
methyl (1S,4R)-4-phenylmethoxycyclopent-2-ene-1-carboxylate
CID 155424697
(1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 101074774
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
methyl (2R,4R)-6-oxo-4-phenylmethoxyoxane-2-carboxylate
CID 23255946
(3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254450
(1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 11141881
5-phenylmethoxyoxolan-2-one
CID 67674906

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one?
The IUPAC name of (3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one (CID 14919491) is (3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for (3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one is O=C1C[C@H]2C[C@@H](OCc3ccccc3)C=C[C@@H](Cl)[C@H]2O1.
What is the InChIKey of (3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one?
The InChIKey is QVUOFDUINSCFRI-CTASWTNQSA-N. The full InChI is InChI=1S/C16H17ClO3/c17-14-7-6-13(8-12-9-15(18)20-16(12)14)19-10-11-4-2-1-3-5-11/h1-7,12-14,16H,8-10H2/t12-,13+,14-,16+/m1/s1.
What are the key properties of (3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one?
(3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one has a molecular weight of 292.76 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,8R,8aS)-8-chloro-5-phenylmethoxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 14919491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).