(1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

C18H22O4 — CID 102275933

IUPAC(1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12C[C@H](OC3CCCCC3)[C@@H](O1)C(=O)c1ccccc12
InChIInChI=1S/C18H22O4/c1-20-18-11-15(21-12-7-3-2-4-8-12)17(22-18)16(19)13-9-5-6-10-14(13)18/h5-6,9-10,12,15,17H,2-4,7-8,11H2,1H3/t15-,17+,18-/m0/s1
InChIKeyUKOPHILHMSBXNX-JQHSSLGASA-N
MW302.37 g/mol
LogP3.19
Rot. Bonds3

About (1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

(1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 102275933) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID102275933
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12C[C@H](OC3CCCCC3)[C@@H](O1)C(=O)c1ccccc12
InChIInChI=1S/C18H22O4/c1-20-18-11-15(21-12-7-3-2-4-8-12)17(22-18)16(19)13-9-5-6-10-14(13)18/h5-6,9-10,12,15,17H,2-4,7-8,11H2,1H3/t15-,17+,18-/m0/s1
InChIKeyUKOPHILHMSBXNX-JQHSSLGASA-N
XLogP3.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The IUPAC name of (1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 102275933) is (1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.
What is the SMILES notation for (1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The canonical SMILES for (1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CO[C@@]12C[C@H](OC3CCCCC3)[C@@H](O1)C(=O)c1ccccc12.
What is the InChIKey of (1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is UKOPHILHMSBXNX-JQHSSLGASA-N. The full InChI is InChI=1S/C18H22O4/c1-20-18-11-15(21-12-7-3-2-4-8-12)17(22-18)16(19)13-9-5-6-10-14(13)18/h5-6,9-10,12,15,17H,2-4,7-8,11H2,1H3/t15-,17+,18-/m0/s1.
What are the key properties of (1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 302.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 102275933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).