(1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid

C11H14Cl2O2 — CID 51665068

IUPAC(1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid
SMILESO=C(O)C1[C@@H]2CC[C@H]3[C@H](CC[C@@H]12)C3(Cl)Cl
InChIInChI=1S/C11H14Cl2O2/c12-11(13)7-3-1-5-6(2-4-8(7)11)9(5)10(14)15/h5-9H,1-4H2,(H,14,15)/t5-,6-,7+,8+/m1/s1
InChIKeyKTMXBVDXHDBMDV-NGJRWZKOSA-N
MW249.14 g/mol
LogP2.93
Rot. Bonds1

About (1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid

(1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid (PubChem CID 51665068) has the molecular formula C11H14Cl2O2 and a molecular weight of 249.14 g/mol. Its IUPAC name is (1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid
PubChem CID51665068
Molecular FormulaC11H14Cl2O2
Molecular Weight249.14 g/mol
Exact Mass248.04
IUPAC Name(1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid
SMILESO=C(O)C1[C@@H]2CC[C@H]3[C@H](CC[C@@H]12)C3(Cl)Cl
InChIInChI=1S/C11H14Cl2O2/c12-11(13)7-3-1-5-6(2-4-8(7)11)9(5)10(14)15/h5-9H,1-4H2,(H,14,15)/t5-,6-,7+,8+/m1/s1
InChIKeyKTMXBVDXHDBMDV-NGJRWZKOSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,6S,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid
CID 99950433
(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069
(2S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 134081589
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571
(1R,2S,6R,7S)-tricyclo[5.2.1.02,6]decane-10-carboxylic acid
CID 131113488
(1R,4R,6R,9R)-10,10-dichloro-N-cyclohexyltricyclo[7.1.0.04,6]decane-5-carboxamide
CID 98349175
(1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid
CID 51412344
10,10-dichloro-N-(3,5-dimethylphenyl)tricyclo[7.1.0.04,6]decane-5-carboxamide
CID 2928549
(4E)-bicyclo[6.1.0]non-4-ene-9-carboxylic acid
CID 89147518
4-azabicyclo[5.1.0]octane-8-carboxylic acid
CID 82416387
(1R,4S,6R,9R)-10,10-dichloro-N-(1,3-thiazol-2-yl)tricyclo[7.1.0.04,6]decane-5-carboxamide
CID 98506991
(1R,4R,6R,9R)-10,10-dichloro-N-(3,4-dichlorophenyl)tricyclo[7.1.0.04,6]decane-5-carboxamide
CID 98229321

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid?
The IUPAC name of (1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid (CID 51665068) is (1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid.
What is the SMILES notation for (1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid?
The canonical SMILES for (1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid is O=C(O)C1[C@@H]2CC[C@H]3[C@H](CC[C@@H]12)C3(Cl)Cl.
What is the InChIKey of (1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid?
The InChIKey is KTMXBVDXHDBMDV-NGJRWZKOSA-N. The full InChI is InChI=1S/C11H14Cl2O2/c12-11(13)7-3-1-5-6(2-4-8(7)11)9(5)10(14)15/h5-9H,1-4H2,(H,14,15)/t5-,6-,7+,8+/m1/s1.
What are the key properties of (1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid?
(1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid has a molecular weight of 249.14 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid is sourced from PubChem (CID 51665068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).