[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate

C22H26O6 — CID 70240411

IUPAC[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate
SMILESCCC(=O)O[C@H]1[C@@H](OC(=O)C2CC2)C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C22H26O6/c1-5-18(23)28-19-12(3)22(4)10-15-11(2)20(24)26-16(15)8-14(22)9-17(19)27-21(25)13-6-7-13/h8-9,12-13,17,19H,5-7,10H2,1-4H3/t12-,17-,19+,22+/m0/s1
InChIKeyICVKELMPWRECHJ-TZTUOQIYSA-N
MW386.44 g/mol
LogP3.37
Rot. Bonds4

About [(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate

[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate (PubChem CID 70240411) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is [(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate
PubChem CID70240411
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate
SMILESCCC(=O)O[C@H]1[C@@H](OC(=O)C2CC2)C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C22H26O6/c1-5-18(23)28-19-12(3)22(4)10-15-11(2)20(24)26-16(15)8-14(22)9-17(19)27-21(25)13-6-7-13/h8-9,12-13,17,19H,5-7,10H2,1-4H3/t12-,17-,19+,22+/m0/s1
InChIKeyICVKELMPWRECHJ-TZTUOQIYSA-N
XLogP3.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate?
The IUPAC name of [(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate (CID 70240411) is [(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate?
The canonical SMILES for [(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate is CCC(=O)O[C@H]1[C@@H](OC(=O)C2CC2)C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate?
The InChIKey is ICVKELMPWRECHJ-TZTUOQIYSA-N. The full InChI is InChI=1S/C22H26O6/c1-5-18(23)28-19-12(3)22(4)10-15-11(2)20(24)26-16(15)8-14(22)9-17(19)27-21(25)13-6-7-13/h8-9,12-13,17,19H,5-7,10H2,1-4H3/t12-,17-,19+,22+/m0/s1.
What are the key properties of [(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate?
[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate has a molecular weight of 386.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate is sourced from PubChem (CID 70240411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).