2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid

C17H22O4 — CID 14414329

IUPAC2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C=C2[C@@H](C)[C@@H](OC(C)=O)C[C@H]2[C@]2(C)C[C@H]12
InChIInChI=1S/C17H22O4/c1-8-11-5-12(9(2)16(19)20)14-7-17(14,4)13(11)6-15(8)21-10(3)18/h5,8,12-15H,2,6-7H2,1,3-4H3,(H,19,20)/t8-,12-,13-,14-,15+,17+/m1/s1
InChIKeyALVOEZHBBXDKTP-BNPDTFEDSA-N
MW290.36 g/mol
LogP2.80
Rot. Bonds3

About 2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid

2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid (PubChem CID 14414329) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid
PubChem CID14414329
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C=C2[C@@H](C)[C@@H](OC(C)=O)C[C@H]2[C@]2(C)C[C@H]12
InChIInChI=1S/C17H22O4/c1-8-11-5-12(9(2)16(19)20)14-7-17(14,4)13(11)6-15(8)21-10(3)18/h5,8,12-15H,2,6-7H2,1,3-4H3,(H,19,20)/t8-,12-,13-,14-,15+,17+/m1/s1
InChIKeyALVOEZHBBXDKTP-BNPDTFEDSA-N
XLogP2.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid (CID 14414329) is 2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1C=C2[C@@H](C)[C@@H](OC(C)=O)C[C@H]2[C@]2(C)C[C@H]12.
What is the InChIKey of 2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid?
The InChIKey is ALVOEZHBBXDKTP-BNPDTFEDSA-N. The full InChI is InChI=1S/C17H22O4/c1-8-11-5-12(9(2)16(19)20)14-7-17(14,4)13(11)6-15(8)21-10(3)18/h5,8,12-15H,2,6-7H2,1,3-4H3,(H,19,20)/t8-,12-,13-,14-,15+,17+/m1/s1.
What are the key properties of 2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid?
2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid is sourced from PubChem (CID 14414329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).