[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate

C21H30O5P- — CID 171720295

IUPAC[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate
SMILESCCCCCc1cc2c(c(OP(=O)([O-])O)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C21H31O5P/c1-5-6-7-8-15-12-18-20(19(13-15)26-27(22,23)24)16-11-14(2)9-10-17(16)21(3,4)25-18/h11-13,16-17H,5-10H2,1-4H3,(H2,22,23,24)/p-1/t16-,17-/m1/s1
InChIKeyPXBRWSCGFNNIKS-IAGOWNOFSA-M
MW393.44 g/mol
LogP4.87
Rot. Bonds6

About [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate

[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate (PubChem CID 171720295) has the molecular formula C21H30O5P- and a molecular weight of 393.44 g/mol. Its IUPAC name is [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate
PubChem CID171720295
Molecular FormulaC21H30O5P-
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Name[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate
SMILESCCCCCc1cc2c(c(OP(=O)([O-])O)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C21H31O5P/c1-5-6-7-8-15-12-18-20(19(13-15)26-27(22,23)24)16-11-14(2)9-10-17(16)21(3,4)25-18/h11-13,16-17H,5-10H2,1-4H3,(H2,22,23,24)/p-1/t16-,17-/m1/s1
InChIKeyPXBRWSCGFNNIKS-IAGOWNOFSA-M
XLogP4.87
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6aS,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy-trimethylsilane
CID 91746625
[(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
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
[(6aS,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy-triethylsilane
CID 91745210
[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 146691855
(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate
CID 143815458
(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate
CID 46190762
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene
CID 159446525
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine
CID 46232431
(10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 70642389

Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate?
The IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate (CID 171720295) is [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate.
What is the SMILES notation for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate?
The canonical SMILES for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate is CCCCCc1cc2c(c(OP(=O)([O-])O)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2.
What is the InChIKey of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate?
The InChIKey is PXBRWSCGFNNIKS-IAGOWNOFSA-M. The full InChI is InChI=1S/C21H31O5P/c1-5-6-7-8-15-12-18-20(19(13-15)26-27(22,23)24)16-11-14(2)9-10-17(16)21(3,4)25-18/h11-13,16-17H,5-10H2,1-4H3,(H2,22,23,24)/p-1/t16-,17-/m1/s1.
What are the key properties of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate?
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate has a molecular weight of 393.44 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate is sourced from PubChem (CID 171720295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).