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

C20H26O6 — CID 70237381

IUPAC[(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate
SMILESCCC(=O)O[C@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@H]1OCOC
InChIInChI=1S/C20H26O6/c1-6-17(21)25-16-8-13-7-15-14(11(2)19(22)26-15)9-20(13,4)12(3)18(16)24-10-23-5/h7-8,12,16,18H,6,9-10H2,1-5H3/t12-,16-,18+,20+/m0/s1
InChIKeyWHCGTLARMRUWPD-ALGDJNJFSA-N
MW362.42 g/mol
LogP3.04
Rot. Bonds5

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

[(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate (PubChem CID 70237381) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate.

Molecular Properties

Compound Name[(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate
PubChem CID70237381
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate
SMILESCCC(=O)O[C@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@H]1OCOC
InChIInChI=1S/C20H26O6/c1-6-17(21)25-16-8-13-7-15-14(11(2)19(22)26-15)9-20(13,4)12(3)18(16)24-10-23-5/h7-8,12,16,18H,6,9-10H2,1-5H3/t12-,16-,18+,20+/m0/s1
InChIKeyWHCGTLARMRUWPD-ALGDJNJFSA-N
XLogP3.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate?
The IUPAC name of [(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate (CID 70237381) is [(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate.
What is the SMILES notation for [(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate?
The canonical SMILES for [(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate is CCC(=O)O[C@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@H]1OCOC.
What is the InChIKey of [(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate?
The InChIKey is WHCGTLARMRUWPD-ALGDJNJFSA-N. The full InChI is InChI=1S/C20H26O6/c1-6-17(21)25-16-8-13-7-15-14(11(2)19(22)26-15)9-20(13,4)12(3)18(16)24-10-23-5/h7-8,12,16,18H,6,9-10H2,1-5H3/t12-,16-,18+,20+/m0/s1.
What are the key properties of [(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate?
[(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate has a molecular weight of 362.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate is sourced from PubChem (CID 70237381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).