[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate

C29H47O5P — CID 10720372

IUPAC[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate
SMILESCCCCCCC(C)(C)c1cc2c(c(OP(=O)(OCC)OCC)c1)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2
InChIInChI=1S/C29H47O5P/c1-9-12-13-14-17-28(5,6)22-19-25-27(26(20-22)34-35(30,31-10-2)32-11-3)23-18-21(4)15-16-24(23)29(7,8)33-25/h15,19-20,23-24H,9-14,16-18H2,1-8H3/t23-,24-/m1/s1
InChIKeyXRKWHUJWNHCGIL-DNQXCXABSA-N
MW506.66 g/mol
LogP9.11
Rot. Bonds12

About [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate

[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate (PubChem CID 10720372) has the molecular formula C29H47O5P and a molecular weight of 506.66 g/mol. Its IUPAC name is [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate.

Molecular Properties

Compound Name[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate
PubChem CID10720372
Molecular FormulaC29H47O5P
Molecular Weight506.66 g/mol
Exact Mass506.32
IUPAC Name[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate
SMILESCCCCCCC(C)(C)c1cc2c(c(OP(=O)(OCC)OCC)c1)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2
InChIInChI=1S/C29H47O5P/c1-9-12-13-14-17-28(5,6)22-19-25-27(26(20-22)34-35(30,31-10-2)32-11-3)23-18-21(4)15-16-24(23)29(7,8)33-25/h15,19-20,23-24H,9-14,16-18H2,1-8H3/t23-,24-/m1/s1
InChIKeyXRKWHUJWNHCGIL-DNQXCXABSA-N
XLogP9.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 59.11
H-Bond Donors ≤ 50
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate
CID 153371158
[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 10670215
methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate
CID 153371167
methyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate
CID 15000089
1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 85285312
3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10237231
[(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 151625140
1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]hexan-1-one
CID 159687094
[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate
CID 15433415
N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide
CID 59086230
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 153371277
[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate
CID 10576770

Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate?
The IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate (CID 10720372) is [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate.
What is the SMILES notation for [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate?
The canonical SMILES for [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate is CCCCCCC(C)(C)c1cc2c(c(OP(=O)(OCC)OCC)c1)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2.
What is the InChIKey of [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate?
The InChIKey is XRKWHUJWNHCGIL-DNQXCXABSA-N. The full InChI is InChI=1S/C29H47O5P/c1-9-12-13-14-17-28(5,6)22-19-25-27(26(20-22)34-35(30,31-10-2)32-11-3)23-18-21(4)15-16-24(23)29(7,8)33-25/h15,19-20,23-24H,9-14,16-18H2,1-8H3/t23-,24-/m1/s1.
What are the key properties of [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate?
[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate has a molecular weight of 506.66 g/mol, XLogP of 9.11, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate is sourced from PubChem (CID 10720372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).