(1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane

C8H10O3 — CID 162902554

IUPAC(1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane
SMILESC1[C@@H]2O[C@@H]2[C@@H]2C[C@@H]3O[C@@H]3[C@H]1O2
InChIInChI=1S/C8H10O3/c1-3-7-6(11-7)2-4(9-3)8-5(1)10-8/h3-8H,1-2H2/t3-,4-,5-,6-,7+,8+/m0/s1
InChIKeyNDMYZNGMFOIMGY-YKOWBEQASA-N
MW154.16 g/mol
LogP0.08
Rot. Bonds

About (1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane

(1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane (PubChem CID 162902554) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane.

Molecular Properties

Compound Name(1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane
PubChem CID162902554
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane
SMILESC1[C@@H]2O[C@@H]2[C@@H]2C[C@@H]3O[C@@H]3[C@H]1O2
InChIInChI=1S/C8H10O3/c1-3-7-6(11-7)2-4(9-3)8-5(1)10-8/h3-8H,1-2H2/t3-,4-,5-,6-,7+,8+/m0/s1
InChIKeyNDMYZNGMFOIMGY-YKOWBEQASA-N
XLogP0.08
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane with MolForge

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Related Compounds

(1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene
CID 95565085
(1R,2S,3S,5R)-6-oxabicyclo[3.1.0]hexane-2,3-diol
CID 98516260
1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene
CID 71374396
[(1R,2R,4S)-5-oxabicyclo[2.1.0]pentan-2-yl]methanol
CID 88623033
(1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol
CID 130756719
2-oxabicyclo[1.1.1]pentan-4-ol
CID 171036027
4,14-dioxapentacyclo[7.4.1.02,7.03,11.05,10]tetradecane
CID 22216489
2-methyl-4,9-dioxatetracyclo[5.4.0.03,5.08,10]undecane
CID 156633397
3,8-dioxatricyclo[3.2.1.02,4]octane
CID 15647432
7-oxatetracyclo[6.4.0.02,6.05,10]dodecane
CID 596297
(1R,8R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane
CID 53393744
(1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane
CID 99721647

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane?
The IUPAC name of (1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane (CID 162902554) is (1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane.
What is the SMILES notation for (1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane?
The canonical SMILES for (1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane is C1[C@@H]2O[C@@H]2[C@@H]2C[C@@H]3O[C@@H]3[C@H]1O2.
What is the InChIKey of (1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane?
The InChIKey is NDMYZNGMFOIMGY-YKOWBEQASA-N. The full InChI is InChI=1S/C8H10O3/c1-3-7-6(11-7)2-4(9-3)8-5(1)10-8/h3-8H,1-2H2/t3-,4-,5-,6-,7+,8+/m0/s1.
What are the key properties of (1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane?
(1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane has a molecular weight of 154.16 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane is sourced from PubChem (CID 162902554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).