(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate

C24H34O5 — CID 143815458

IUPAC(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate
SMILESCCCCCc1cc(OC(=O)[C@@H](O)CO)c2c(c1)OC(C)(C)C1CCC(C)=CC21
InChIInChI=1S/C24H34O5/c1-5-6-7-8-16-12-20(28-23(27)19(26)14-25)22-17-11-15(2)9-10-18(17)24(3,4)29-21(22)13-16/h11-13,17-19,25-26H,5-10,14H2,1-4H3/t17?,18?,19-/m0/s1
InChIKeyWUPURSKTAUGQRZ-ACBHZAAOSA-N
MW402.53 g/mol
LogP4.29
Rot. Bonds7

About (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate

(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate (PubChem CID 143815458) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Name(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate
PubChem CID143815458
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate
SMILESCCCCCc1cc(OC(=O)[C@@H](O)CO)c2c(c1)OC(C)(C)C1CCC(C)=CC21
InChIInChI=1S/C24H34O5/c1-5-6-7-8-16-12-20(28-23(27)19(26)14-25)22-17-11-15(2)9-10-18(17)24(3,4)29-21(22)13-16/h11-13,17-19,25-26H,5-10,14H2,1-4H3/t17?,18?,19-/m0/s1
InChIKeyWUPURSKTAUGQRZ-ACBHZAAOSA-N
XLogP4.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate
CID 118198467
[(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-amino-3-methylbutanoate
CID 46190762
[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate
CID 143815453
[(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] 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
[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate
CID 118620316
[(6aS,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy-triethylsilane
CID 91745210

Frequently Asked Questions

What is the IUPAC name of (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate?
The IUPAC name of (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate (CID 143815458) is (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate.
What is the SMILES notation for (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate?
The canonical SMILES for (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate is CCCCCc1cc(OC(=O)[C@@H](O)CO)c2c(c1)OC(C)(C)C1CCC(C)=CC21.
What is the InChIKey of (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate?
The InChIKey is WUPURSKTAUGQRZ-ACBHZAAOSA-N. The full InChI is InChI=1S/C24H34O5/c1-5-6-7-8-16-12-20(28-23(27)19(26)14-25)22-17-11-15(2)9-10-18(17)24(3,4)29-21(22)13-16/h11-13,17-19,25-26H,5-10,14H2,1-4H3/t17?,18?,19-/m0/s1.
What are the key properties of (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate?
(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate has a molecular weight of 402.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate is sourced from PubChem (CID 143815458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).