(1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one

C11H14O4 — CID 88566830

IUPAC(1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one
SMILESC[C@H]1CC[C@@H]2O[C@@H]3C[C@@]2(O1)[C@H]1O[C@H]1C3=O
InChIInChI=1S/C11H14O4/c1-5-2-3-7-11(15-5)4-6(13-7)8(12)9-10(11)14-9/h5-7,9-10H,2-4H2,1H3/t5-,6+,7-,9-,10-,11-/m0/s1
InChIKeyDGTBZGSHRWSDPT-YUBIEATRSA-N
MW210.23 g/mol
LogP0.43
Rot. Bonds

About (1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one

(1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one (PubChem CID 88566830) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one.

Molecular Properties

Compound Name(1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one
PubChem CID88566830
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one
SMILESC[C@H]1CC[C@@H]2O[C@@H]3C[C@@]2(O1)[C@H]1O[C@H]1C3=O
InChIInChI=1S/C11H14O4/c1-5-2-3-7-11(15-5)4-6(13-7)8(12)9-10(11)14-9/h5-7,9-10H,2-4H2,1H3/t5-,6+,7-,9-,10-,11-/m0/s1
InChIKeyDGTBZGSHRWSDPT-YUBIEATRSA-N
XLogP0.43
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one?
The IUPAC name of (1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one (CID 88566830) is (1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one.
What is the SMILES notation for (1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one?
The canonical SMILES for (1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one is C[C@H]1CC[C@@H]2O[C@@H]3C[C@@]2(O1)[C@H]1O[C@H]1C3=O.
What is the InChIKey of (1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one?
The InChIKey is DGTBZGSHRWSDPT-YUBIEATRSA-N. The full InChI is InChI=1S/C11H14O4/c1-5-2-3-7-11(15-5)4-6(13-7)8(12)9-10(11)14-9/h5-7,9-10H,2-4H2,1H3/t5-,6+,7-,9-,10-,11-/m0/s1.
What are the key properties of (1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one?
(1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one has a molecular weight of 210.23 g/mol, XLogP of 0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one is sourced from PubChem (CID 88566830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).