(3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

C20H20O5 — CID 101434851

IUPAC(3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1C[C@H]2OC([C@@H](O)c3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H20O5/c21-16-11-15-18(25-16)20(23-12-13-7-3-1-4-8-13)19(24-15)17(22)14-9-5-2-6-10-14/h1-10,15,17-20,22H,11-12H2/t15-,17+,18+,19?,20-/m1/s1
InChIKeyCMUCRFARSKGTRI-PSASBUCGSA-N
MW340.38 g/mol
LogP2.39
Rot. Bonds5

About (3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

(3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 101434851) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID101434851
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1C[C@H]2OC([C@@H](O)c3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H20O5/c21-16-11-15-18(25-16)20(23-12-13-7-3-1-4-8-13)19(24-15)17(22)14-9-5-2-6-10-14/h1-10,15,17-20,22H,11-12H2/t15-,17+,18+,19?,20-/m1/s1
InChIKeyCMUCRFARSKGTRI-PSASBUCGSA-N
XLogP2.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,3aS,6aR)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101434850
(2R,3R,3aS,6aR)-3-phenylmethoxy-2-[(R)-phenyl(phenylmethoxy)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 102030110
(2R,3S,3aS,6aR)-3-phenylmethoxy-2-[(R)-phenyl(phenylmethoxy)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11070018
(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 155549237
8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162664103
(S)-phenyl-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 10908343
(1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 101074774
(3aS,6S,7R,7aS)-6-hydroxy-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrothiopyrano[3,2-b]furan-2-one
CID 71505779
(1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one
CID 122395977
(2R,3S,3aR,6aR)-2-benzyl-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 46897991
(R)-phenyl-[(2S,3R)-3-(2-phenylmethoxyethyl)oxiran-2-yl]methanol
CID 102281687
(1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 11141881

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 101434851) is (3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is O=C1C[C@H]2OC([C@@H](O)c3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is CMUCRFARSKGTRI-PSASBUCGSA-N. The full InChI is InChI=1S/C20H20O5/c21-16-11-15-18(25-16)20(23-12-13-7-3-1-4-8-13)19(24-15)17(22)14-9-5-2-6-10-14/h1-10,15,17-20,22H,11-12H2/t15-,17+,18+,19?,20-/m1/s1.
What are the key properties of (3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 340.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 101434851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).