(1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one

C12H16O4 — CID 139095932

IUPAC(1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one
SMILESCO[C@@H]1OC(=O)[C@]23CO[C@@H]4C[C@H](C)[C@H]([C@@H]12)[C@@H]43
InChIInChI=1S/C12H16O4/c1-5-3-6-8-7(5)9-10(14-2)16-11(13)12(8,9)4-15-6/h5-10H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,10+,12-/m0/s1
InChIKeyIMIGAVGWIVPOQR-FIUHEZNFSA-N
MW224.26 g/mol
LogP0.80
Rot. Bonds1

About (1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one

(1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one (PubChem CID 139095932) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one.

Molecular Properties

Compound Name(1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one
PubChem CID139095932
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one
SMILESCO[C@@H]1OC(=O)[C@]23CO[C@@H]4C[C@H](C)[C@H]([C@@H]12)[C@@H]43
InChIInChI=1S/C12H16O4/c1-5-3-6-8-7(5)9-10(14-2)16-11(13)12(8,9)4-15-6/h5-10H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,10+,12-/m0/s1
InChIKeyIMIGAVGWIVPOQR-FIUHEZNFSA-N
XLogP0.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one?
The IUPAC name of (1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one (CID 139095932) is (1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one.
What is the SMILES notation for (1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one?
The canonical SMILES for (1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one is CO[C@@H]1OC(=O)[C@]23CO[C@@H]4C[C@H](C)[C@H]([C@@H]12)[C@@H]43.
What is the InChIKey of (1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one?
The InChIKey is IMIGAVGWIVPOQR-FIUHEZNFSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-3-6-8-7(5)9-10(14-2)16-11(13)12(8,9)4-15-6/h5-10H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,10+,12-/m0/s1.
What are the key properties of (1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one?
(1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one has a molecular weight of 224.26 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one is sourced from PubChem (CID 139095932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).