(1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one

C12H18O5 — CID 71814622

IUPAC(1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one
SMILESC[C@@H]1C[C@@H]2O[C@@H]2[C@@H](O)C/C=C/[C@@H](O)CC(=O)O1
InChIInChI=1S/C12H18O5/c1-7-5-10-12(17-10)9(14)4-2-3-8(13)6-11(15)16-7/h2-3,7-10,12-14H,4-6H2,1H3/b3-2+/t7-,8-,9+,10+,12-/m1/s1
InChIKeyAMANELAQTJACDQ-ZYSZGFIOSA-N
MW242.27 g/mol
LogP0.15
Rot. Bonds

About (1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one

(1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one (PubChem CID 71814622) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one.

Molecular Properties

Compound Name(1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one
PubChem CID71814622
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one
SMILESC[C@@H]1C[C@@H]2O[C@@H]2[C@@H](O)C/C=C/[C@@H](O)CC(=O)O1
InChIInChI=1S/C12H18O5/c1-7-5-10-12(17-10)9(14)4-2-3-8(13)6-11(15)16-7/h2-3,7-10,12-14H,4-6H2,1H3/b3-2+/t7-,8-,9+,10+,12-/m1/s1
InChIKeyAMANELAQTJACDQ-ZYSZGFIOSA-N
XLogP0.15
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.15
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

(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
(1S,3R,7R,8E,10R)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 24773313
10-hydroxy-6-methyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one
CID 74333830
4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione
CID 162859707
(2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 163094194
(1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one
CID 131107062
(2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 24770096
(2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one
CID 11030833
(5E,7E,9E,11E,13E,15E,18S,20S,22S,23E,26S,27E,30S,32S,34S)-18,20,22,26,30,32-hexahydroxy-34-methyl-1-oxacyclotetratriaconta-5,7,9,11,13,15,23,27-octaen-2-one
CID 146683204
(2S,4R,5E,7S,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
CID 51693582
(2S,4R,5E,7R,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
CID 11805681

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one?
The IUPAC name of (1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one (CID 71814622) is (1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one.
What is the SMILES notation for (1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one?
The canonical SMILES for (1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one is C[C@@H]1C[C@@H]2O[C@@H]2[C@@H](O)C/C=C/[C@@H](O)CC(=O)O1.
What is the InChIKey of (1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one?
The InChIKey is AMANELAQTJACDQ-ZYSZGFIOSA-N. The full InChI is InChI=1S/C12H18O5/c1-7-5-10-12(17-10)9(14)4-2-3-8(13)6-11(15)16-7/h2-3,7-10,12-14H,4-6H2,1H3/b3-2+/t7-,8-,9+,10+,12-/m1/s1.
What are the key properties of (1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one?
(1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one has a molecular weight of 242.27 g/mol, XLogP of 0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,8E,11S,12R)-7,11-dihydroxy-3-methyl-4,13-dioxabicyclo[10.1.0]tridec-8-en-5-one is sourced from PubChem (CID 71814622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).