(1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one

C15H22O2 — CID 177452385

IUPAC(1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one
SMILESC=C1[C@@H]2COC(=O)[C@H]3[C@@H]2[C@@H](C(C)C)CC[C@@]13C
InChIInChI=1S/C15H22O2/c1-8(2)10-5-6-15(4)9(3)11-7-17-14(16)13(15)12(10)11/h8,10-13H,3,5-7H2,1-2,4H3/t10-,11+,12-,13-,15+/m1/s1
InChIKeyHYIATGDMCUFBGN-OKWIKPQFSA-N
MW234.34 g/mol
LogP3.03
Rot. Bonds1

About (1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one

(1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one (PubChem CID 177452385) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one.

Molecular Properties

Compound Name(1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one
PubChem CID177452385
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one
SMILESC=C1[C@@H]2COC(=O)[C@H]3[C@@H]2[C@@H](C(C)C)CC[C@@]13C
InChIInChI=1S/C15H22O2/c1-8(2)10-5-6-15(4)9(3)11-7-17-14(16)13(15)12(10)11/h8,10-13H,3,5-7H2,1-2,4H3/t10-,11+,12-,13-,15+/m1/s1
InChIKeyHYIATGDMCUFBGN-OKWIKPQFSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one?
The IUPAC name of (1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one (CID 177452385) is (1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one.
What is the SMILES notation for (1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one?
The canonical SMILES for (1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one is C=C1[C@@H]2COC(=O)[C@H]3[C@@H]2[C@@H](C(C)C)CC[C@@]13C.
What is the InChIKey of (1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one?
The InChIKey is HYIATGDMCUFBGN-OKWIKPQFSA-N. The full InChI is InChI=1S/C15H22O2/c1-8(2)10-5-6-15(4)9(3)11-7-17-14(16)13(15)12(10)11/h8,10-13H,3,5-7H2,1-2,4H3/t10-,11+,12-,13-,15+/m1/s1.
What are the key properties of (1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one?
(1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one has a molecular weight of 234.34 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one is sourced from PubChem (CID 177452385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).