(1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one

C15H20Cl2O4 — CID 11232930

IUPAC(1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one
SMILESC=CC[C@@]1(O)C(=O)[C@]2(Cl)[C@@H]3CCC[C@@H]3[C@@]1(Cl)C2(OC)OC
InChIInChI=1S/C15H20Cl2O4/c1-4-8-12(19)11(18)13(16)9-6-5-7-10(9)14(12,17)15(13,20-2)21-3/h4,9-10,19H,1,5-8H2,2-3H3/t9-,10+,12-,13-,14+/m1/s1
InChIKeyPNRPEBOSGLINLZ-ZJMQZLNVSA-N
MW335.23 g/mol
LogP2.25
Rot. Bonds4

About (1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one

(1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one (PubChem CID 11232930) has the molecular formula C15H20Cl2O4 and a molecular weight of 335.23 g/mol. Its IUPAC name is (1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one.

Molecular Properties

Compound Name(1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one
PubChem CID11232930
Molecular FormulaC15H20Cl2O4
Molecular Weight335.23 g/mol
Exact Mass334.07
IUPAC Name(1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one
SMILESC=CC[C@@]1(O)C(=O)[C@]2(Cl)[C@@H]3CCC[C@@H]3[C@@]1(Cl)C2(OC)OC
InChIInChI=1S/C15H20Cl2O4/c1-4-8-12(19)11(18)13(16)9-6-5-7-10(9)14(12,17)15(13,20-2)21-3/h4,9-10,19H,1,5-8H2,2-3H3/t9-,10+,12-,13-,14+/m1/s1
InChIKeyPNRPEBOSGLINLZ-ZJMQZLNVSA-N
XLogP2.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one
CID 11474365
[(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 11428580
(1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione
CID 12989967
(1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one
CID 101081163
cis-(2R,3R)-2-hydroxy-3-methyl-2-prop-2-enylcyclohexan-1-one
CID 14470980
(1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one
CID 134924832
7-prop-2-enylbicyclo[2.2.1]heptan-7-ol
CID 171053323
(1R)-2-methyl-1-prop-2-enylcyclopentan-1-ol
CID 147800064
(1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene
CID 101374193
(1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione
CID 11313357
2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 10058299
(1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione
CID 12989970

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one?
The IUPAC name of (1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one (CID 11232930) is (1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one.
What is the SMILES notation for (1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one?
The canonical SMILES for (1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one is C=CC[C@@]1(O)C(=O)[C@]2(Cl)[C@@H]3CCC[C@@H]3[C@@]1(Cl)C2(OC)OC.
What is the InChIKey of (1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one?
The InChIKey is PNRPEBOSGLINLZ-ZJMQZLNVSA-N. The full InChI is InChI=1S/C15H20Cl2O4/c1-4-8-12(19)11(18)13(16)9-6-5-7-10(9)14(12,17)15(13,20-2)21-3/h4,9-10,19H,1,5-8H2,2-3H3/t9-,10+,12-,13-,14+/m1/s1.
What are the key properties of (1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one?
(1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one has a molecular weight of 335.23 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one is sourced from PubChem (CID 11232930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).