(1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane

C14H18O5 — CID 100974809

IUPAC(1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
SMILESCOCO[C@H]1CO[C@H](OCc2ccccc2)[C@@H]2O[C@@H]21
InChIInChI=1S/C14H18O5/c1-15-9-18-11-8-17-14(13-12(11)19-13)16-7-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11-,12+,13+,14-/m0/s1
InChIKeyQWGFTJUQHBWZCH-DGAVXFQQSA-N
MW266.29 g/mol
LogP1.32
Rot. Bonds6

About (1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane

(1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane (PubChem CID 100974809) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
PubChem CID100974809
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
SMILESCOCO[C@H]1CO[C@H](OCc2ccccc2)[C@@H]2O[C@@H]21
InChIInChI=1S/C14H18O5/c1-15-9-18-11-8-17-14(13-12(11)19-13)16-7-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11-,12+,13+,14-/m0/s1
InChIKeyQWGFTJUQHBWZCH-DGAVXFQQSA-N
XLogP1.32
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5R,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
CID 101477370
(3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one
CID 101477369
(1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
CID 122211217
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
(1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane
CID 101127715
(2R,3aR)-4-methyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134582152
(1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane
CID 23351831
1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine
CID 10737641
N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 101362478
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
(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 15939647

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane (CID 100974809) is (1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane is COCO[C@H]1CO[C@H](OCc2ccccc2)[C@@H]2O[C@@H]21.
What is the InChIKey of (1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
The InChIKey is QWGFTJUQHBWZCH-DGAVXFQQSA-N. The full InChI is InChI=1S/C14H18O5/c1-15-9-18-11-8-17-14(13-12(11)19-13)16-7-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11-,12+,13+,14-/m0/s1.
What are the key properties of (1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
(1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane has a molecular weight of 266.29 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 100974809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).