[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate

C25H36O6 — CID 118198467

IUPAC[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate
SMILESCCCCCc1cc(OC(=O)OC[C@H](O)CO)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21
InChIInChI=1S/C25H36O6/c1-5-6-7-8-17-12-21(30-24(28)29-15-18(27)14-26)23-19-11-16(2)9-10-20(19)25(3,4)31-22(23)13-17/h11-13,18-20,26-27H,5-10,14-15H2,1-4H3/t18-,19?,20-/m1/s1
InChIKeyRZSIKUBQEUKHII-YSSMNDQQSA-N
MW432.56 g/mol
LogP4.90
Rot. Bonds8

About [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate

[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate (PubChem CID 118198467) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate.

Molecular Properties

Compound Name[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate
PubChem CID118198467
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate
SMILESCCCCCc1cc(OC(=O)OC[C@H](O)CO)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21
InChIInChI=1S/C25H36O6/c1-5-6-7-8-17-12-21(30-24(28)29-15-18(27)14-26)23-19-11-16(2)9-10-20(19)25(3,4)31-22(23)13-17/h11-13,18-20,26-27H,5-10,14-15H2,1-4H3/t18-,19?,20-/m1/s1
InChIKeyRZSIKUBQEUKHII-YSSMNDQQSA-N
XLogP4.90
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate
CID 159076031
(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate
CID 143815458
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate
CID 89177707
[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate
CID 143815453
(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate
CID 46190762
[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 146691855
[(6aS,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy-trimethylsilane
CID 91746625
[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate
CID 165400449
(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate
CID 163764756
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate
CID 171720295
[(6aS,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy-triethylsilane
CID 91745210
[(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate
CID 139361508

Frequently Asked Questions

What is the IUPAC name of [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate?
The IUPAC name of [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate (CID 118198467) is [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate.
What is the SMILES notation for [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate?
The canonical SMILES for [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate is CCCCCc1cc(OC(=O)OC[C@H](O)CO)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21.
What is the InChIKey of [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate?
The InChIKey is RZSIKUBQEUKHII-YSSMNDQQSA-N. The full InChI is InChI=1S/C25H36O6/c1-5-6-7-8-17-12-21(30-24(28)29-15-18(27)14-26)23-19-11-16(2)9-10-20(19)25(3,4)31-22(23)13-17/h11-13,18-20,26-27H,5-10,14-15H2,1-4H3/t18-,19?,20-/m1/s1.
What are the key properties of [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate?
[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate has a molecular weight of 432.56 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate is sourced from PubChem (CID 118198467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).