1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone

C18H26O6 — CID 144536088

IUPAC1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone
SMILESCOCOC1C[C@H](C(C)=O)CCc2c1cc(OC)c(OC)c2OC
InChIInChI=1S/C18H26O6/c1-11(19)12-6-7-13-14(15(8-12)24-10-20-2)9-16(21-3)18(23-5)17(13)22-4/h9,12,15H,6-8,10H2,1-5H3/t12-,15?/m1/s1
InChIKeyFEOWZSKKVYIBMI-KEKZHRQWSA-N
MW338.40 g/mol
LogP2.92
Rot. Bonds7

About 1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone

1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone (PubChem CID 144536088) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone.

Molecular Properties

Compound Name1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone
PubChem CID144536088
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone
SMILESCOCOC1C[C@H](C(C)=O)CCc2c1cc(OC)c(OC)c2OC
InChIInChI=1S/C18H26O6/c1-11(19)12-6-7-13-14(15(8-12)24-10-20-2)9-16(21-3)18(23-5)17(13)22-4/h9,12,15H,6-8,10H2,1-5H3/t12-,15?/m1/s1
InChIKeyFEOWZSKKVYIBMI-KEKZHRQWSA-N
XLogP2.92
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.92
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 1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone?
The IUPAC name of 1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone (CID 144536088) is 1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone.
What is the SMILES notation for 1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone?
The canonical SMILES for 1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone is COCOC1C[C@H](C(C)=O)CCc2c1cc(OC)c(OC)c2OC.
What is the InChIKey of 1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone?
The InChIKey is FEOWZSKKVYIBMI-KEKZHRQWSA-N. The full InChI is InChI=1S/C18H26O6/c1-11(19)12-6-7-13-14(15(8-12)24-10-20-2)9-16(21-3)18(23-5)17(13)22-4/h9,12,15H,6-8,10H2,1-5H3/t12-,15?/m1/s1.
What are the key properties of 1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone?
1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone has a molecular weight of 338.40 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone is sourced from PubChem (CID 144536088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).