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

C16H20O3 — CID 122211217

IUPAC(1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
SMILESC=C(C)C[C@H]1CO[C@H](OCc2ccccc2)[C@@H]2O[C@H]12
InChIInChI=1S/C16H20O3/c1-11(2)8-13-10-18-16(15-14(13)19-15)17-9-12-6-4-3-5-7-12/h3-7,13-16H,1,8-10H2,2H3/t13-,14+,15+,16-/m0/s1
InChIKeyQCPMHBRYKGHBBA-JJXSEGSLSA-N
MW260.33 g/mol
LogP2.91
Rot. Bonds5

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

(1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane (PubChem CID 122211217) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
PubChem CID122211217
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
SMILESC=C(C)C[C@H]1CO[C@H](OCc2ccccc2)[C@@H]2O[C@H]12
InChIInChI=1S/C16H20O3/c1-11(2)8-13-10-18-16(15-14(13)19-15)17-9-12-6-4-3-5-7-12/h3-7,13-16H,1,8-10H2,2H3/t13-,14+,15+,16-/m0/s1
InChIKeyQCPMHBRYKGHBBA-JJXSEGSLSA-N
XLogP2.91
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
(1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
CID 100974809
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane
CID 118175464
(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 15939647
(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
(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
(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-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122392400
(1S,5R,6S,8S)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 101371356
4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 123547448

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane (CID 122211217) is (1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane is C=C(C)C[C@H]1CO[C@H](OCc2ccccc2)[C@@H]2O[C@H]12.
What is the InChIKey of (1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
The InChIKey is QCPMHBRYKGHBBA-JJXSEGSLSA-N. The full InChI is InChI=1S/C16H20O3/c1-11(2)8-13-10-18-16(15-14(13)19-15)17-9-12-6-4-3-5-7-12/h3-7,13-16H,1,8-10H2,2H3/t13-,14+,15+,16-/m0/s1.
What are the key properties of (1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
(1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane has a molecular weight of 260.33 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 122211217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).