(1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one

C10H14O4 — CID 131107062

IUPAC(1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one
SMILESC[C@@H]1C[C@H](O)[C@@H]2C=C[C@H](CC(=O)O1)O2
InChIInChI=1S/C10H14O4/c1-6-4-8(11)9-3-2-7(14-9)5-10(12)13-6/h2-3,6-9,11H,4-5H2,1H3/t6-,7-,8+,9+/m1/s1
InChIKeyBTLWKUIXHYMYIL-HXFLIBJXSA-N
MW198.22 g/mol
LogP0.40
Rot. Bonds

About (1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one

(1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one (PubChem CID 131107062) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one.

Molecular Properties

Compound Name(1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one
PubChem CID131107062
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one
SMILESC[C@@H]1C[C@H](O)[C@@H]2C=C[C@H](CC(=O)O1)O2
InChIInChI=1S/C10H14O4/c1-6-4-8(11)9-3-2-7(14-9)5-10(12)13-6/h2-3,6-9,11H,4-5H2,1H3/t6-,7-,8+,9+/m1/s1
InChIKeyBTLWKUIXHYMYIL-HXFLIBJXSA-N
XLogP0.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one with MolForge

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Related Compounds

(1S,3R,7R,8E,10R)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 24773313
(2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 163094194
(4R,6R,7S,8E)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one
CID 10353178
10-hydroxy-6-methyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one
CID 74333830
(1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one
CID 71814622
[(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate
CID 162968546
(2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 24770096
(4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one
CID 139587617
(4S,8S,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one
CID 139585365
4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione
CID 162859707
2-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 14890741
4-tert-butyl-6-methyloxan-2-one
CID 23598675

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one?
The IUPAC name of (1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one (CID 131107062) is (1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one.
What is the SMILES notation for (1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one?
The canonical SMILES for (1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one is C[C@@H]1C[C@H](O)[C@@H]2C=C[C@H](CC(=O)O1)O2.
What is the InChIKey of (1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one?
The InChIKey is BTLWKUIXHYMYIL-HXFLIBJXSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-4-8(11)9-3-2-7(14-9)5-10(12)13-6/h2-3,6-9,11H,4-5H2,1H3/t6-,7-,8+,9+/m1/s1.
What are the key properties of (1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one?
(1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one has a molecular weight of 198.22 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one is sourced from PubChem (CID 131107062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).