[(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate

C19H24Cl2O4 — CID 23254125

IUPAC[(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate
SMILESC[C@@]1(COCc2ccc(Cl)cc2Cl)O[C@@H]2CCCC[C@H]2C[C@H]1OC=O
InChIInChI=1S/C19H24Cl2O4/c1-19(11-23-10-14-6-7-15(20)9-16(14)21)18(24-12-22)8-13-4-2-3-5-17(13)25-19/h6-7,9,12-13,17-18H,2-5,8,10-11H2,1H3/t13-,17+,18+,19-/m0/s1
InChIKeySJJBTQARSSQBIU-CJODITQLSA-N
MW387.30 g/mol
LogP4.79
Rot. Bonds6

About [(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate

[(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate (PubChem CID 23254125) has the molecular formula C19H24Cl2O4 and a molecular weight of 387.30 g/mol. Its IUPAC name is [(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate.

Molecular Properties

Compound Name[(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate
PubChem CID23254125
Molecular FormulaC19H24Cl2O4
Molecular Weight387.30 g/mol
Exact Mass386.11
IUPAC Name[(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate
SMILESC[C@@]1(COCc2ccc(Cl)cc2Cl)O[C@@H]2CCCC[C@H]2C[C@H]1OC=O
InChIInChI=1S/C19H24Cl2O4/c1-19(11-23-10-14-6-7-15(20)9-16(14)21)18(24-12-22)8-13-4-2-3-5-17(13)25-19/h6-7,9,12-13,17-18H,2-5,8,10-11H2,1H3/t13-,17+,18+,19-/m0/s1
InChIKeySJJBTQARSSQBIU-CJODITQLSA-N
XLogP4.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate?
The IUPAC name of [(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate (CID 23254125) is [(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate.
What is the SMILES notation for [(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate?
The canonical SMILES for [(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate is C[C@@]1(COCc2ccc(Cl)cc2Cl)O[C@@H]2CCCC[C@H]2C[C@H]1OC=O.
What is the InChIKey of [(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate?
The InChIKey is SJJBTQARSSQBIU-CJODITQLSA-N. The full InChI is InChI=1S/C19H24Cl2O4/c1-19(11-23-10-14-6-7-15(20)9-16(14)21)18(24-12-22)8-13-4-2-3-5-17(13)25-19/h6-7,9,12-13,17-18H,2-5,8,10-11H2,1H3/t13-,17+,18+,19-/m0/s1.
What are the key properties of [(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate?
[(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate has a molecular weight of 387.30 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate is sourced from PubChem (CID 23254125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).