(1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one

C11H10F2O — CID 146031272

IUPAC(1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
SMILESO=C1[C@@H]2[C@H]3CC4C5[C@H]3[C@H]1[C@@H]5C(F)(F)[C@@H]42
InChIInChI=1S/C11H10F2O/c12-11(13)8-3-1-2-4-5(3)9(11)7(4)10(14)6(2)8/h2-9H,1H2/t2-,3?,4-,5?,6+,7-,8-,9+/m0/s1
InChIKeyCYHPNDXJYYGKOV-DUEOJJKGSA-N
MW196.20 g/mol
LogP1.58
Rot. Bonds

About (1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one

(1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one (PubChem CID 146031272) has the molecular formula C11H10F2O and a molecular weight of 196.20 g/mol. Its IUPAC name is (1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one.

Molecular Properties

Compound Name(1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
PubChem CID146031272
Molecular FormulaC11H10F2O
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
SMILESO=C1[C@@H]2[C@H]3CC4C5[C@H]3[C@H]1[C@@H]5C(F)(F)[C@@H]42
InChIInChI=1S/C11H10F2O/c12-11(13)8-3-1-2-4-5(3)9(11)7(4)10(14)6(2)8/h2-9H,1H2/t2-,3?,4-,5?,6+,7-,8-,9+/m0/s1
InChIKeyCYHPNDXJYYGKOV-DUEOJJKGSA-N
XLogP1.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one with MolForge

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Launch Full Analysis

Related Compounds

(1'S,2'R,3'R,5'S,6'S,7'R,9'R,10'R)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 99722786
(1'R,2'R,3'S,5'S,6'S,7'R,9'S,10'S)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 98083900
[(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate
CID 124919984
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
(1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 18389734
(1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 139069107
(1S,2S,3R,5R,6R,7R,9R,10R)-pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 124710584
(1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 10493090
(1R,2R,3R,5R,6S,7R,8R,9R,10S)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99845168
(1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 146031405
(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 98044415
(1R,2S,3S,5R,6S,8S,9R,10R)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99769752

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one?
The IUPAC name of (1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one (CID 146031272) is (1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one.
What is the SMILES notation for (1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one?
The canonical SMILES for (1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one is O=C1[C@@H]2[C@H]3CC4C5[C@H]3[C@H]1[C@@H]5C(F)(F)[C@@H]42.
What is the InChIKey of (1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one?
The InChIKey is CYHPNDXJYYGKOV-DUEOJJKGSA-N. The full InChI is InChI=1S/C11H10F2O/c12-11(13)8-3-1-2-4-5(3)9(11)7(4)10(14)6(2)8/h2-9H,1H2/t2-,3?,4-,5?,6+,7-,8-,9+/m0/s1.
What are the key properties of (1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one?
(1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one has a molecular weight of 196.20 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one is sourced from PubChem (CID 146031272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).