(1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide

C24H42O2P2 — CID 135083394

IUPAC(1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide
SMILESCC1CC2C([C@H]3CC(C)[C@@H]2P(=O)(C2CCCCC2)C3)P(=O)(C2CCCCC2)C1
InChIInChI=1S/C24H42O2P2/c1-17-13-22-23-18(2)14-19(16-28(23,26)21-11-7-4-8-12-21)24(22)27(25,15-17)20-9-5-3-6-10-20/h17-24H,3-16H2,1-2H3/t17?,18?,19-,22?,23-,24?,27?,28?/m0/s1
InChIKeyXQXKNGUGXIPKNC-ZENJODAQSA-N
MW424.55 g/mol
LogP7.44
Rot. Bonds2

About (1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide

(1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide (PubChem CID 135083394) has the molecular formula C24H42O2P2 and a molecular weight of 424.55 g/mol. Its IUPAC name is (1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide.

Molecular Properties

Compound Name(1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide
PubChem CID135083394
Molecular FormulaC24H42O2P2
Molecular Weight424.55 g/mol
Exact Mass424.27
IUPAC Name(1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide
SMILESCC1CC2C([C@H]3CC(C)[C@@H]2P(=O)(C2CCCCC2)C3)P(=O)(C2CCCCC2)C1
InChIInChI=1S/C24H42O2P2/c1-17-13-22-23-18(2)14-19(16-28(23,26)21-11-7-4-8-12-21)24(22)27(25,15-17)20-9-5-3-6-10-20/h17-24H,3-16H2,1-2H3/t17?,18?,19-,22?,23-,24?,27?,28?/m0/s1
InChIKeyXQXKNGUGXIPKNC-ZENJODAQSA-N
XLogP7.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide with MolForge

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Related Compounds

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CID 19768877
2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid
CID 178190225
(1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane
CID 90841263
1-(4-cyclohexyl-2-methylcyclopentyl)-3-methylcyclononane
CID 58552161
(2,4-dimethylcyclohexyl)cyclononane
CID 163705330
trans-(1S,3S)-1,3-dimethylcyclooctane
CID 6427537
(1R,2R,4S)-1-cyclopentyl-2,4-dimethylcyclopentane;trans-(1S,3S)-1,3-dimethylcyclopentane
CID 162245394
2-methylbicyclo[2.2.1]heptane;methylcycloheptane;methylcyclohexane;methylcyclopentane
CID 159125813
cyclohexane;methylcyclopentane
CID 20788572
1,2-dimethylcycloicosane
CID 123296856
1,2-dimethylcyclononadecane
CID 123549851
1,6-dimethylcycloundecane
CID 91298161

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide?
The IUPAC name of (1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide (CID 135083394) is (1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide.
What is the SMILES notation for (1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide?
The canonical SMILES for (1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide is CC1CC2C([C@H]3CC(C)[C@@H]2P(=O)(C2CCCCC2)C3)P(=O)(C2CCCCC2)C1.
What is the InChIKey of (1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide?
The InChIKey is XQXKNGUGXIPKNC-ZENJODAQSA-N. The full InChI is InChI=1S/C24H42O2P2/c1-17-13-22-23-18(2)14-19(16-28(23,26)21-11-7-4-8-12-21)24(22)27(25,15-17)20-9-5-3-6-10-20/h17-24H,3-16H2,1-2H3/t17?,18?,19-,22?,23-,24?,27?,28?/m0/s1.
What are the key properties of (1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide?
(1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide has a molecular weight of 424.55 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-3,9-dicyclohexyl-5,12-dimethyl-3λ5,9λ5-diphosphatricyclo[6.2.2.02,7]dodecane 3,9-dioxide is sourced from PubChem (CID 135083394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).