(1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C14H20O5 — CID 54300020

IUPAC(1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C14H20O5/c15-12(16)6-4-2-1-3-5-9-10-7-8-11(19-10)13(9)14(17)18/h1,3,9-11,13H,2,4-8H2,(H,15,16)(H,17,18)/t9-,10+,11-,13+/m0/s1
InChIKeySDNNBSCJPLKBMQ-SRRSOLGSSA-N
MW268.31 g/mol
LogP2.07
Rot. Bonds7

About (1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 54300020) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID54300020
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C14H20O5/c15-12(16)6-4-2-1-3-5-9-10-7-8-11(19-10)13(9)14(17)18/h1,3,9-11,13H,2,4-8H2,(H,15,16)(H,17,18)/t9-,10+,11-,13+/m0/s1
InChIKeySDNNBSCJPLKBMQ-SRRSOLGSSA-N
XLogP2.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
7-[(1S,2S,3R,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510753
7-[(1S,2S,3S,4S)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510752
(Z)-7-[(1S,2S,3S,4R)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67875287
(Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411400
3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 54541491
(Z)-7-[(1S,2S,3R,4R)-3-(5-oxopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88784325
7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54220340
(Z)-7-[(1R,2S,3S,4S)-3-prop-2-enoxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70469602
(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70591622
(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411698
(Z)-7-[(1R,2R,3S,4S)-3-(cyclopentylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510167

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 54300020) is (1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)CCCC=CC[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SDNNBSCJPLKBMQ-SRRSOLGSSA-N. The full InChI is InChI=1S/C14H20O5/c15-12(16)6-4-2-1-3-5-9-10-7-8-11(19-10)13(9)14(17)18/h1,3,9-11,13H,2,4-8H2,(H,15,16)(H,17,18)/t9-,10+,11-,13+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 54300020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).