(1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one

C10H14O5 — CID 162895538

IUPAC(1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one
SMILESC[C@@H]1C[C@@H](O)[C@H](O)/C=C/[C@@H]2O[C@@H]2C(=O)O1
InChIInChI=1S/C10H14O5/c1-5-4-7(12)6(11)2-3-8-9(15-8)10(13)14-5/h2-3,5-9,11-12H,4H2,1H3/b3-2+/t5-,6-,7-,8+,9+/m1/s1
InChIKeyGSXXKILAEILYRX-CCYQRUOZSA-N
MW214.22 g/mol
LogP-0.63
Rot. Bonds

About (1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one

(1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one (PubChem CID 162895538) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one.

Molecular Properties

Compound Name(1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one
PubChem CID162895538
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one
SMILESC[C@@H]1C[C@@H](O)[C@H](O)/C=C/[C@@H]2O[C@@H]2C(=O)O1
InChIInChI=1S/C10H14O5/c1-5-4-7(12)6(11)2-3-8-9(15-8)10(13)14-5/h2-3,5-9,11-12H,4H2,1H3/b3-2+/t5-,6-,7-,8+,9+/m1/s1
InChIKeyGSXXKILAEILYRX-CCYQRUOZSA-N
XLogP-0.63
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-4-one
CID 24770097
Decarestrictine I
CID 10262130
Botryolides B
CID 24773313
8Alpha-Acetoxymultiplolide A
CID 24862056
7Alpha-Acetoxymultiplolide A
CID 24850147
Multiplolide A
CID 24879663
Multiplolide B
CID 11778517
(1S,2R,7S,8E,10R)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-4-one
CID 132494994
Gsxxkilaeilyrx-oisazyhwsa-
CID 10353178
Botryolide B
CID 96325999
(1S,5S,9E,11S,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo(9.3.1)pentadeca-9,12-dien-3-one
CID 24766620
6,7-Dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one
CID 74342909

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one?
The IUPAC name of (1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one (CID 162895538) is (1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one.
What is the SMILES notation for (1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one?
The canonical SMILES for (1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one is C[C@@H]1C[C@@H](O)[C@H](O)/C=C/[C@@H]2O[C@@H]2C(=O)O1.
What is the InChIKey of (1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one?
The InChIKey is GSXXKILAEILYRX-CCYQRUOZSA-N. The full InChI is InChI=1S/C10H14O5/c1-5-4-7(12)6(11)2-3-8-9(15-8)10(13)14-5/h2-3,5-9,11-12H,4H2,1H3/b3-2+/t5-,6-,7-,8+,9+/m1/s1.
What are the key properties of (1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one?
(1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one has a molecular weight of 214.22 g/mol, XLogP of -0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one is sourced from PubChem (CID 162895538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).