(3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one

C16H20O6 — CID 101477369

IUPAC(3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one
SMILESCOCO[C@H]1CO[C@H](OCc2ccccc2)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C16H20O6/c1-18-10-21-13-9-20-16(15-12(13)7-14(17)22-15)19-8-11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3/t12-,13+,15-,16+/m1/s1
InChIKeyUXCBJRJSALBZST-CLWVCHIJSA-N
MW308.33 g/mol
LogP1.48
Rot. Bonds6

About (3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one

(3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one (PubChem CID 101477369) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one
PubChem CID101477369
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one
SMILESCOCO[C@H]1CO[C@H](OCc2ccccc2)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C16H20O6/c1-18-10-21-13-9-20-16(15-12(13)7-14(17)22-15)19-8-11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3/t12-,13+,15-,16+/m1/s1
InChIKeyUXCBJRJSALBZST-CLWVCHIJSA-N
XLogP1.48
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162664103
methyl (2R,4R)-6-oxo-4-phenylmethoxyoxane-2-carboxylate
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N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 11886490
2-methoxy-N-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)acetamide
CID 73134732
(2R,3R,4aR,5S,8S,8aS)-2,3-dimethyl-2,3,5-tris(phenylmethoxy)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 11641941
(1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
CID 122211217
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
(3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67345273

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one?
The IUPAC name of (3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one (CID 101477369) is (3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one.
What is the SMILES notation for (3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one?
The canonical SMILES for (3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one is COCO[C@H]1CO[C@H](OCc2ccccc2)[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one?
The InChIKey is UXCBJRJSALBZST-CLWVCHIJSA-N. The full InChI is InChI=1S/C16H20O6/c1-18-10-21-13-9-20-16(15-12(13)7-14(17)22-15)19-8-11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3/t12-,13+,15-,16+/m1/s1.
What are the key properties of (3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one?
(3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one has a molecular weight of 308.33 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one is sourced from PubChem (CID 101477369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).