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

C21H26O6 — CID 11740124

IUPAC[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@@H](OC(=O)CC)C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C21H26O6/c1-6-17(22)25-16-9-13-8-15-14(11(3)20(24)26-15)10-21(13,5)12(4)19(16)27-18(23)7-2/h8-9,12,16,19H,6-7,10H2,1-5H3/t12-,16-,19+,21+/m0/s1
InChIKeyRBIMAPHJQCIXOT-WOOAVETHSA-N
MW374.43 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] propanoate

[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate (PubChem CID 11740124) has the molecular formula C21H26O6 and a molecular weight of 374.43 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] propanoate.

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] propanoate
PubChem CID11740124
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@@H](OC(=O)CC)C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C21H26O6/c1-6-17(22)25-16-9-13-8-15-14(11(3)20(24)26-15)10-21(13,5)12(4)19(16)27-18(23)7-2/h8-9,12,16,19H,6-7,10H2,1-5H3/t12-,16-,19+,21+/m0/s1
InChIKeyRBIMAPHJQCIXOT-WOOAVETHSA-N
XLogP3.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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] propanoate?
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] propanoate (CID 11740124) is [(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate.
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] propanoate?
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] propanoate is CCC(=O)O[C@H]1[C@@H](OC(=O)CC)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] propanoate?
The InChIKey is RBIMAPHJQCIXOT-WOOAVETHSA-N. The full InChI is InChI=1S/C21H26O6/c1-6-17(22)25-16-9-13-8-15-14(11(3)20(24)26-15)10-21(13,5)12(4)19(16)27-18(23)7-2/h8-9,12,16,19H,6-7,10H2,1-5H3/t12-,16-,19+,21+/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] propanoate?
[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate has a molecular weight of 374.43 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] propanoate is sourced from PubChem (CID 11740124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).