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

C13H18O4 — CID 58991100

IUPAC(1S,3S,6S,8R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one
SMILESCCC[C@H]1CC[C@@H]2O[C@@H]3C[C@@]2(O1)[C@H]1OC1C3=O
InChIInChI=1S/C13H18O4/c1-2-3-7-4-5-9-13(17-7)6-8(15-9)10(14)11-12(13)16-11/h7-9,11-12H,2-6H2,1H3/t7-,8+,9-,11?,12-,13-/m0/s1
InChIKeyNJBWALDHZKKAFY-KYHURIQESA-N
MW238.28 g/mol
LogP1.21
Rot. Bonds2

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

(1S,3S,6S,8R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one (PubChem CID 58991100) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1S,3S,6S,8R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one.

Molecular Properties

Compound Name(1S,3S,6S,8R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one
PubChem CID58991100
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1S,3S,6S,8R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one
SMILESCCC[C@H]1CC[C@@H]2O[C@@H]3C[C@@]2(O1)[C@H]1OC1C3=O
InChIInChI=1S/C13H18O4/c1-2-3-7-4-5-9-13(17-7)6-8(15-9)10(14)11-12(13)16-11/h7-9,11-12H,2-6H2,1H3/t7-,8+,9-,11?,12-,13-/m0/s1
InChIKeyNJBWALDHZKKAFY-KYHURIQESA-N
XLogP1.21
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.21
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,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one?
The IUPAC name of (1S,3S,6S,8R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one (CID 58991100) is (1S,3S,6S,8R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one.
What is the SMILES notation for (1S,3S,6S,8R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one?
The canonical SMILES for (1S,3S,6S,8R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one is CCC[C@H]1CC[C@@H]2O[C@@H]3C[C@@]2(O1)[C@H]1OC1C3=O.
What is the InChIKey of (1S,3S,6S,8R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one?
The InChIKey is NJBWALDHZKKAFY-KYHURIQESA-N. The full InChI is InChI=1S/C13H18O4/c1-2-3-7-4-5-9-13(17-7)6-8(15-9)10(14)11-12(13)16-11/h7-9,11-12H,2-6H2,1H3/t7-,8+,9-,11?,12-,13-/m0/s1.
What are the key properties of (1S,3S,6S,8R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one?
(1S,3S,6S,8R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one has a molecular weight of 238.28 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,8R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one is sourced from PubChem (CID 58991100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).