2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate

C22H34O3 — CID 10569626

IUPAC2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate
SMILESC=C[C@@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)OC(C)=O)OC2)C[C@@H]1C(=C)C
InChIInChI=1S/C22H34O3/c1-8-22(7)12-11-17(13-19(22)15(2)3)18-9-10-20(24-14-18)21(5,6)25-16(4)23/h8-9,17,19-20H,1-2,10-14H2,3-7H3/t17-,19+,20+,22-/m0/s1
InChIKeyASFMVDIIZYGBKO-RYTRXMBJSA-N
MW346.51 g/mol
LogP5.23
Rot. Bonds5

About 2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate

2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate (PubChem CID 10569626) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate
PubChem CID10569626
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate
SMILESC=C[C@@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)OC(C)=O)OC2)C[C@@H]1C(=C)C
InChIInChI=1S/C22H34O3/c1-8-22(7)12-11-17(13-19(22)15(2)3)18-9-10-20(24-14-18)21(5,6)25-16(4)23/h8-9,17,19-20H,1-2,10-14H2,3-7H3/t17-,19+,20+,22-/m0/s1
InChIKeyASFMVDIIZYGBKO-RYTRXMBJSA-N
XLogP5.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate?
The IUPAC name of 2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate (CID 10569626) is 2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate is C=C[C@@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)OC(C)=O)OC2)C[C@@H]1C(=C)C.
What is the InChIKey of 2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate?
The InChIKey is ASFMVDIIZYGBKO-RYTRXMBJSA-N. The full InChI is InChI=1S/C22H34O3/c1-8-22(7)12-11-17(13-19(22)15(2)3)18-9-10-20(24-14-18)21(5,6)25-16(4)23/h8-9,17,19-20H,1-2,10-14H2,3-7H3/t17-,19+,20+,22-/m0/s1.
What are the key properties of 2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate?
2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate has a molecular weight of 346.51 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate is sourced from PubChem (CID 10569626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).