(1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C18H22O5 — CID 67743532

IUPAC(1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)CCc1ccccc1CC1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O
InChIInChI=1S/C18H22O5/c1-22-16(19)9-6-11-4-2-3-5-12(11)10-13-14-7-8-15(23-14)17(13)18(20)21/h2-5,13-15,17H,6-10H2,1H3,(H,20,21)/t13?,14-,15-,17+/m0/s1
InChIKeyVLPHWGCHKDQJEE-LSSORACZSA-N
MW318.37 g/mol
LogP2.21
Rot. Bonds6

About (1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 67743532) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID67743532
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)CCc1ccccc1CC1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O
InChIInChI=1S/C18H22O5/c1-22-16(19)9-6-11-4-2-3-5-12(11)10-13-14-7-8-15(23-14)17(13)18(20)21/h2-5,13-15,17H,6-10H2,1H3,(H,20,21)/t13?,14-,15-,17+/m0/s1
InChIKeyVLPHWGCHKDQJEE-LSSORACZSA-N
XLogP2.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 67743532) is (1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)CCc1ccccc1CC1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VLPHWGCHKDQJEE-LSSORACZSA-N. The full InChI is InChI=1S/C18H22O5/c1-22-16(19)9-6-11-4-2-3-5-12(11)10-13-14-7-8-15(23-14)17(13)18(20)21/h2-5,13-15,17H,6-10H2,1H3,(H,20,21)/t13?,14-,15-,17+/m0/s1.
What are the key properties of (1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 67743532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).