(1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione

C15H22O6 — CID 101182899

IUPAC(1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione
SMILESC=C(COCOC)C1(COCOC)[C@@H]2CC[C@H]1C(=O)C2=O
InChIInChI=1S/C15H22O6/c1-10(6-20-8-18-2)15(7-21-9-19-3)11-4-5-12(15)14(17)13(11)16/h11-12H,1,4-9H2,2-3H3/t11-,12+,15?
InChIKeyPKRDCFWKJZMCKN-ODOQXGPZSA-N
MW298.33 g/mol
LogP0.95
Rot. Bonds9

About (1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione

(1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione (PubChem CID 101182899) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is (1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name(1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione
PubChem CID101182899
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name(1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione
SMILESC=C(COCOC)C1(COCOC)[C@@H]2CC[C@H]1C(=O)C2=O
InChIInChI=1S/C15H22O6/c1-10(6-20-8-18-2)15(7-21-9-19-3)11-4-5-12(15)14(17)13(11)16/h11-12H,1,4-9H2,2-3H3/t11-,12+,15?
InChIKeyPKRDCFWKJZMCKN-ODOQXGPZSA-N
XLogP0.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of (1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione (CID 101182899) is (1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for (1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for (1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione is C=C(COCOC)C1(COCOC)[C@@H]2CC[C@H]1C(=O)C2=O.
What is the InChIKey of (1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is PKRDCFWKJZMCKN-ODOQXGPZSA-N. The full InChI is InChI=1S/C15H22O6/c1-10(6-20-8-18-2)15(7-21-9-19-3)11-4-5-12(15)14(17)13(11)16/h11-12H,1,4-9H2,2-3H3/t11-,12+,15?.
What are the key properties of (1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione?
(1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 298.33 g/mol, XLogP of 0.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 101182899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).