(1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane

C14H18O4 — CID 14052141

IUPAC(1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
SMILESCO[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H]2O[C@H]12
InChIInChI=1S/C14H18O4/c1-9-11(12-13(18-12)14(15-2)17-9)16-8-10-6-4-3-5-7-10/h3-7,9,11-14H,8H2,1-2H3/t9-,11+,12-,13-,14+/m0/s1
InChIKeyCIKIBCFDOAGYCD-KLIAIHJMSA-N
MW250.29 g/mol
LogP1.73
Rot. Bonds4

About (1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane

(1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane (PubChem CID 14052141) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
PubChem CID14052141
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
SMILESCO[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H]2O[C@H]12
InChIInChI=1S/C14H18O4/c1-9-11(12-13(18-12)14(15-2)17-9)16-8-10-6-4-3-5-7-10/h3-7,9,11-14H,8H2,1-2H3/t9-,11+,12-,13-,14+/m0/s1
InChIKeyCIKIBCFDOAGYCD-KLIAIHJMSA-N
XLogP1.73
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane (CID 14052141) is (1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane is CO[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H]2O[C@H]12.
What is the InChIKey of (1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
The InChIKey is CIKIBCFDOAGYCD-KLIAIHJMSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-11(12-13(18-12)14(15-2)17-9)16-8-10-6-4-3-5-7-10/h3-7,9,11-14H,8H2,1-2H3/t9-,11+,12-,13-,14+/m0/s1.
What are the key properties of (1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
(1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane has a molecular weight of 250.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R,6S)-2-methoxy-4-methyl-5-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 14052141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).