(1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one

C11H16O3 — CID 45098826

IUPAC(1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)OC(=O)/C2=C/O
InChIInChI=1S/C11H16O3/c1-10(2)8-4-5-11(10,3)14-9(13)7(8)6-12/h6,8,12H,4-5H2,1-3H3/b7-6+/t8-,11-/m1/s1
InChIKeyOYJFEASTOPPEKV-CXBYFFTPSA-N
MW196.25 g/mol
LogP2.18
Rot. Bonds

About (1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one

(1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one (PubChem CID 45098826) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
PubChem CID45098826
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)OC(=O)/C2=C/O
InChIInChI=1S/C11H16O3/c1-10(2)8-4-5-11(10,3)14-9(13)7(8)6-12/h6,8,12H,4-5H2,1-3H3/b7-6+/t8-,11-/m1/s1
InChIKeyOYJFEASTOPPEKV-CXBYFFTPSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one (CID 45098826) is (1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one is CC1(C)[C@@H]2CC[C@@]1(C)OC(=O)/C2=C/O.
What is the InChIKey of (1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is OYJFEASTOPPEKV-CXBYFFTPSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2)8-4-5-11(10,3)14-9(13)7(8)6-12/h6,8,12H,4-5H2,1-3H3/b7-6+/t8-,11-/m1/s1.
What are the key properties of (1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one?
(1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 196.25 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 45098826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).