(1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one

C12H18O4 — CID 101334318

IUPAC(1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one
SMILESC=C(C)[C@H]1C[C@H](O)[C@@]2(C)OC[C@]1(CO)C2=O
InChIInChI=1S/C12H18O4/c1-7(2)8-4-9(14)11(3)10(15)12(8,5-13)6-16-11/h8-9,13-14H,1,4-6H2,2-3H3/t8-,9+,11-,12+/m1/s1
InChIKeyBSRCBZSOKABAIW-DMWPJOQESA-N
MW226.27 g/mol
LogP0.28
Rot. Bonds2

About (1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one

(1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one (PubChem CID 101334318) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one
PubChem CID101334318
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one
SMILESC=C(C)[C@H]1C[C@H](O)[C@@]2(C)OC[C@]1(CO)C2=O
InChIInChI=1S/C12H18O4/c1-7(2)8-4-9(14)11(3)10(15)12(8,5-13)6-16-11/h8-9,13-14H,1,4-6H2,2-3H3/t8-,9+,11-,12+/m1/s1
InChIKeyBSRCBZSOKABAIW-DMWPJOQESA-N
XLogP0.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one
CID 53309863
2,4,4-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 154599837
carbonochloridic acid;2-(1-chloroethenyl)-1,1-dimethylcyclopropane
CID 88740342
(1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 11023317
(3aR,5R,7aS)-3,7a-dimethyl-5-prop-1-en-2-yl-3-prop-2-enyl-3a,4,5,6-tetrahydro-2H-1-benzofuran-7-one
CID 23659553
(3S,4S)-3,4-dihydroxy-3-methyloxolan-2-one
CID 10997077
(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one
CID 11069846
2,2-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
CID 89031619
(3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one
CID 51693574
(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 46180474
(3aR,5R,6R,7aS)-6-ethenyl-6-methyl-3-methylidene-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 163100038
(1S,2S,4R,5S)-1-methyl-4-prop-1-en-2-ylbicyclo[3.1.0]hexan-2-ol
CID 130990108

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one?
The IUPAC name of (1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one (CID 101334318) is (1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one.
What is the SMILES notation for (1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one?
The canonical SMILES for (1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one is C=C(C)[C@H]1C[C@H](O)[C@@]2(C)OC[C@]1(CO)C2=O.
What is the InChIKey of (1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one?
The InChIKey is BSRCBZSOKABAIW-DMWPJOQESA-N. The full InChI is InChI=1S/C12H18O4/c1-7(2)8-4-9(14)11(3)10(15)12(8,5-13)6-16-11/h8-9,13-14H,1,4-6H2,2-3H3/t8-,9+,11-,12+/m1/s1.
What are the key properties of (1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one?
(1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one has a molecular weight of 226.27 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 101334318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).