(1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one

C14H20O2 — CID 10857014

IUPAC(1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC(C)(C)O[C@H]1CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H20O2/c1-14(2,3)16-11-7-10(15)12-8-4-5-9(6-8)13(11)12/h4-5,8-9,11-13H,6-7H2,1-3H3/t8-,9+,11+,12+,13-/m1/s1
InChIKeyBZZQAYBBSAGSFT-PFZOXLDVSA-N
MW220.31 g/mol
LogP2.58
Rot. Bonds1

About (1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 10857014) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID10857014
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC(C)(C)O[C@H]1CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H20O2/c1-14(2,3)16-11-7-10(15)12-8-4-5-9(6-8)13(11)12/h4-5,8-9,11-13H,6-7H2,1-3H3/t8-,9+,11+,12+,13-/m1/s1
InChIKeyBZZQAYBBSAGSFT-PFZOXLDVSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.58
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 (1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one (CID 10857014) is (1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one is CC(C)(C)O[C@H]1CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is BZZQAYBBSAGSFT-PFZOXLDVSA-N. The full InChI is InChI=1S/C14H20O2/c1-14(2,3)16-11-7-10(15)12-8-4-5-9(6-8)13(11)12/h4-5,8-9,11-13H,6-7H2,1-3H3/t8-,9+,11+,12+,13-/m1/s1.
What are the key properties of (1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 220.31 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7R)-5-[(2-methylpropan-2-yl)oxy]tricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 10857014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).