[(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate

C15H20O4 — CID 11196340

IUPAC[(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate
SMILESC=C[C@H]1C[C@H]2C=CC(OC(C)=O)[C@H]2[C@H]1COC(C)=O
InChIInChI=1S/C15H20O4/c1-4-11-7-12-5-6-14(19-10(3)17)15(12)13(11)8-18-9(2)16/h4-6,11-15H,1,7-8H2,2-3H3/t11-,12+,13-,14?,15+/m0/s1
InChIKeyOCMVVBMPCPWKJD-KDLCZHGXSA-N
MW264.32 g/mol
LogP2.11
Rot. Bonds4

About [(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate

[(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate (PubChem CID 11196340) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate
PubChem CID11196340
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate
SMILESC=C[C@H]1C[C@H]2C=CC(OC(C)=O)[C@H]2[C@H]1COC(C)=O
InChIInChI=1S/C15H20O4/c1-4-11-7-12-5-6-14(19-10(3)17)15(12)13(11)8-18-9(2)16/h4-6,11-15H,1,7-8H2,2-3H3/t11-,12+,13-,14?,15+/m0/s1
InChIKeyOCMVVBMPCPWKJD-KDLCZHGXSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate?
The IUPAC name of [(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate (CID 11196340) is [(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate is C=C[C@H]1C[C@H]2C=CC(OC(C)=O)[C@H]2[C@H]1COC(C)=O.
What is the InChIKey of [(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate?
The InChIKey is OCMVVBMPCPWKJD-KDLCZHGXSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-11-7-12-5-6-14(19-10(3)17)15(12)13(11)8-18-9(2)16/h4-6,11-15H,1,7-8H2,2-3H3/t11-,12+,13-,14?,15+/m0/s1.
What are the key properties of [(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate?
[(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate has a molecular weight of 264.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3aS,6aR)-6-acetyloxy-2-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methyl acetate is sourced from PubChem (CID 11196340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).