(6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one

C14H22O2 — CID 11969863

IUPAC(6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one
SMILESCC(C)(O)[C@H]1CC[C@@]23CCCC(=O)C2(C1)C3
InChIInChI=1S/C14H22O2/c1-12(2,16)10-5-7-13-6-3-4-11(15)14(13,8-10)9-13/h10,16H,3-9H2,1-2H3/t10-,13+,14?/m0/s1
InChIKeyTVGPILJRFSFUNX-CMVMAMJTSA-N
MW222.33 g/mol
LogP2.69
Rot. Bonds1

About (6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one

(6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one (PubChem CID 11969863) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one.

Molecular Properties

Compound Name(6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one
PubChem CID11969863
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one
SMILESCC(C)(O)[C@H]1CC[C@@]23CCCC(=O)C2(C1)C3
InChIInChI=1S/C14H22O2/c1-12(2,16)10-5-7-13-6-3-4-11(15)14(13,8-10)9-13/h10,16H,3-9H2,1-2H3/t10-,13+,14?/m0/s1
InChIKeyTVGPILJRFSFUNX-CMVMAMJTSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aS,6S,8aS)-4a-hydroxy-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 172677212
(1S,6R)-tricyclo[4.3.1.01,6]decan-7-one
CID 13167045
dispiro[2.0.34.43]undecan-11-one
CID 121217052
(4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 11424984
(1R,7S)-tricyclo[5.3.1.01,7]undecan-8-one
CID 13167047
(1R,6R)-tricyclo[4.4.1.01,6]undecane-2,7-dione
CID 130765311
(2S)-2-tert-butyl-2-methylcyclopentan-1-one
CID 58159062
4-(2-hydroxypropan-2-yl)-2,2-dimethylcyclopentan-1-one
CID 130028968
(4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one
CID 164787898
(4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one
CID 11277186
2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol
CID 10911607
(3R,5R,6R)-3-(2-hydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 162885101

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one?
The IUPAC name of (6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one (CID 11969863) is (6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one.
What is the SMILES notation for (6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one?
The canonical SMILES for (6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one is CC(C)(O)[C@H]1CC[C@@]23CCCC(=O)C2(C1)C3.
What is the InChIKey of (6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one?
The InChIKey is TVGPILJRFSFUNX-CMVMAMJTSA-N. The full InChI is InChI=1S/C14H22O2/c1-12(2,16)10-5-7-13-6-3-4-11(15)14(13,8-10)9-13/h10,16H,3-9H2,1-2H3/t10-,13+,14?/m0/s1.
What are the key properties of (6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one?
(6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one is sourced from PubChem (CID 11969863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).