(1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one

C14H22O2 — CID 156581940

IUPAC(1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one
SMILESCC(C)(O)[C@H]1C[C@H]2C3C(=O)CC[C@@]2(C)C[C@@H]31
InChIInChI=1S/C14H22O2/c1-13(2,16)9-6-10-12-8(9)7-14(10,3)5-4-11(12)15/h8-10,12,16H,4-7H2,1-3H3/t8-,9+,10+,12?,14+/m1/s1
InChIKeyPXRAAQBJEYMLKX-LNOLCBQESA-N
MW222.33 g/mol
LogP2.40
Rot. Bonds1

About (1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one

(1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one (PubChem CID 156581940) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one.

Molecular Properties

Compound Name(1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one
PubChem CID156581940
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one
SMILESCC(C)(O)[C@H]1C[C@H]2C3C(=O)CC[C@@]2(C)C[C@@H]31
InChIInChI=1S/C14H22O2/c1-13(2,16)9-6-10-12-8(9)7-14(10,3)5-4-11(12)15/h8-10,12,16H,4-7H2,1-3H3/t8-,9+,10+,12?,14+/m1/s1
InChIKeyPXRAAQBJEYMLKX-LNOLCBQESA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one?
The IUPAC name of (1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one (CID 156581940) is (1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one.
What is the SMILES notation for (1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one?
The canonical SMILES for (1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one is CC(C)(O)[C@H]1C[C@H]2C3C(=O)CC[C@@]2(C)C[C@@H]31.
What is the InChIKey of (1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one?
The InChIKey is PXRAAQBJEYMLKX-LNOLCBQESA-N. The full InChI is InChI=1S/C14H22O2/c1-13(2,16)9-6-10-12-8(9)7-14(10,3)5-4-11(12)15/h8-10,12,16H,4-7H2,1-3H3/t8-,9+,10+,12?,14+/m1/s1.
What are the key properties of (1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one?
(1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one has a molecular weight of 222.33 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,8R,9S)-9-(2-hydroxypropan-2-yl)-6-methyltricyclo[4.4.0.02,8]decan-3-one is sourced from PubChem (CID 156581940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).