(1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one

C10H10O3 — CID 23255402

IUPAC(1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
SMILESC[C@]12O[C@H]1C(=O)[C@H]1[C@@H]2[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H10O3/c1-10-7-5-3-2-4(12-5)6(7)8(11)9(10)13-10/h2-7,9H,1H3/t4-,5+,6-,7+,9+,10-/m1/s1
InChIKeyZYQZVLIQWSKUKT-LLXVQXCASA-N
MW178.19 g/mol
LogP0.30
Rot. Bonds

About (1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one

(1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one (PubChem CID 23255402) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is (1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one.

Molecular Properties

Compound Name(1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
PubChem CID23255402
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name(1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
SMILESC[C@]12O[C@H]1C(=O)[C@H]1[C@@H]2[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H10O3/c1-10-7-5-3-2-4(12-5)6(7)8(11)9(10)13-10/h2-7,9H,1H3/t4-,5+,6-,7+,9+,10-/m1/s1
InChIKeyZYQZVLIQWSKUKT-LLXVQXCASA-N
XLogP0.30
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 89275286
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CID 118888772
(1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one
CID 50897592
(1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one
CID 10920879
(1R,2R,4R,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 129384175
3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 157402153
(1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one
CID 130834071
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506
(3aS,4R,7S,7aS)-2-propan-2-yloxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 7427698
(1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one
CID 170988893
(1R,2S,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 124604928
(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922082

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
The IUPAC name of (1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one (CID 23255402) is (1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one.
What is the SMILES notation for (1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
The canonical SMILES for (1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one is C[C@]12O[C@H]1C(=O)[C@H]1[C@@H]2[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
The InChIKey is ZYQZVLIQWSKUKT-LLXVQXCASA-N. The full InChI is InChI=1S/C10H10O3/c1-10-7-5-3-2-4(12-5)6(7)8(11)9(10)13-10/h2-7,9H,1H3/t4-,5+,6-,7+,9+,10-/m1/s1.
What are the key properties of (1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
(1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one has a molecular weight of 178.19 g/mol, XLogP of 0.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one is sourced from PubChem (CID 23255402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).