[4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate

C31H38O6 — CID 11306725

IUPAC[4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate
SMILESC=C(C)[C@H]1C[C@@H](OCc2ccc(COC(C)=O)cc2)[C@]2(C)O[C@]2(c2ccc(OC3CCCCO3)cc2)C1
InChIInChI=1S/C31H38O6/c1-21(2)25-17-28(35-20-24-10-8-23(9-11-24)19-34-22(3)32)30(4)31(18-25,37-30)26-12-14-27(15-13-26)36-29-7-5-6-16-33-29/h8-15,25,28-29H,1,5-7,16-20H2,2-4H3/t25-,28+,29?,30-,31-/m0/s1
InChIKeyOIUYGLQTHRCREW-GZOLZLNRSA-N
MW506.64 g/mol
LogP6.21
Rot. Bonds9

About [4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate

[4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate (PubChem CID 11306725) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is [4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate
PubChem CID11306725
Molecular FormulaC31H38O6
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name[4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate
SMILESC=C(C)[C@H]1C[C@@H](OCc2ccc(COC(C)=O)cc2)[C@]2(C)O[C@]2(c2ccc(OC3CCCCO3)cc2)C1
InChIInChI=1S/C31H38O6/c1-21(2)25-17-28(35-20-24-10-8-23(9-11-24)19-34-22(3)32)30(4)31(18-25,37-30)26-12-14-27(15-13-26)36-29-7-5-6-16-33-29/h8-15,25,28-29H,1,5-7,16-20H2,2-4H3/t25-,28+,29?,30-,31-/m0/s1
InChIKeyOIUYGLQTHRCREW-GZOLZLNRSA-N
XLogP6.21
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate?
The IUPAC name of [4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate (CID 11306725) is [4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate?
The canonical SMILES for [4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate is C=C(C)[C@H]1C[C@@H](OCc2ccc(COC(C)=O)cc2)[C@]2(C)O[C@]2(c2ccc(OC3CCCCO3)cc2)C1.
What is the InChIKey of [4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate?
The InChIKey is OIUYGLQTHRCREW-GZOLZLNRSA-N. The full InChI is InChI=1S/C31H38O6/c1-21(2)25-17-28(35-20-24-10-8-23(9-11-24)19-34-22(3)32)30(4)31(18-25,37-30)26-12-14-27(15-13-26)36-29-7-5-6-16-33-29/h8-15,25,28-29H,1,5-7,16-20H2,2-4H3/t25-,28+,29?,30-,31-/m0/s1.
What are the key properties of [4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate?
[4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate has a molecular weight of 506.64 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,2R,4S,6S)-1-methyl-6-[4-(oxan-2-yloxy)phenyl]-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxymethyl]phenyl]methyl acetate is sourced from PubChem (CID 11306725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).