(1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid

C15H22O4 — CID 101403598

IUPAC(1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESC=CCC1(CC=C)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2
InChIInChI=1S/C15H22O4/c1-3-6-15(7-4-2)14(12(17)18)9-5-8-13(10-14,11-16)19-15/h3-4,16H,1-2,5-11H2,(H,17,18)/t13-,14+/m1/s1
InChIKeyDBJPHUKESOJYAL-KGLIPLIRSA-N
MW266.34 g/mol
LogP2.28
Rot. Bonds6

About (1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid

(1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 101403598) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID101403598
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESC=CCC1(CC=C)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2
InChIInChI=1S/C15H22O4/c1-3-6-15(7-4-2)14(12(17)18)9-5-8-13(10-14,11-16)19-15/h3-4,16H,1-2,5-11H2,(H,17,18)/t13-,14+/m1/s1
InChIKeyDBJPHUKESOJYAL-KGLIPLIRSA-N
XLogP2.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid with MolForge

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Related Compounds

(1R*, 5R*)-7,7-divinyl-5-hydroxymethyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 11506958
5-(Hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclopentane]-1-carboxylic acid
CID 91440954
(1R,5R,7R)-7-ethyl-5-(hydroxymethyl)-7-methyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139120350
2-[(2R,5S,6S,9R)-9-[(2S,3S)-1,3-dihydroxy-2-methylhept-6-en-2-yl]-2-(hydroxymethyl)-6-methyl-1-oxaspiro[4.5]decan-2-yl]acetic acid
CID 143270573
(1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 11586764
(1R,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101393895
7,7-Diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101514765
5-(Hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101514766
5-(Hydroxymethyl)-7-prop-2-enyl-7-propyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101522737
7,7-Bis(but-3-enyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101522738
(7R)-5-(hydroxymethyl)-7-methyl-7-propyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101581052
(7R)-5-(hydroxymethyl)-7-methyl-7-prop-2-enyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101581053

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of (1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid (CID 101403598) is (1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for (1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid is C=CCC1(CC=C)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2.
What is the InChIKey of (1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is DBJPHUKESOJYAL-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-6-15(7-4-2)14(12(17)18)9-5-8-13(10-14,11-16)19-15/h3-4,16H,1-2,5-11H2,(H,17,18)/t13-,14+/m1/s1.
What are the key properties of (1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
(1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 101403598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).