ethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate

C29H46O4Si — CID 71314381

IUPACethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate
SMILESCCCCCc1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)[C@@H]1C=C(C(=O)OCC)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C29H46O4Si/c1-10-12-13-14-20-17-24-26(25(18-20)33-34(8,9)28(3,4)5)22-19-21(27(30)31-11-2)15-16-23(22)29(6,7)32-24/h17-19,22-23H,10-16H2,1-9H3/t22-,23-/m1/s1
InChIKeyHFGATAWDKZPRPB-DHIUTWEWSA-N
MW486.77 g/mol
LogP7.96
Rot. Bonds8

About ethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate

ethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate (PubChem CID 71314381) has the molecular formula C29H46O4Si and a molecular weight of 486.77 g/mol. Its IUPAC name is ethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate
PubChem CID71314381
Molecular FormulaC29H46O4Si
Molecular Weight486.77 g/mol
Exact Mass486.32
IUPAC Nameethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate
SMILESCCCCCc1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)[C@@H]1C=C(C(=O)OCC)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C29H46O4Si/c1-10-12-13-14-20-17-24-26(25(18-20)33-34(8,9)28(3,4)5)22-19-21(27(30)31-11-2)15-16-23(22)29(6,7)32-24/h17-19,22-23H,10-16H2,1-9H3/t22-,23-/m1/s1
InChIKeyHFGATAWDKZPRPB-DHIUTWEWSA-N
XLogP7.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate?
The IUPAC name of ethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate (CID 71314381) is ethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate.
What is the SMILES notation for ethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate?
The canonical SMILES for ethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate is CCCCCc1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)[C@@H]1C=C(C(=O)OCC)CC[C@H]1C(C)(C)O2.
What is the InChIKey of ethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate?
The InChIKey is HFGATAWDKZPRPB-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H46O4Si/c1-10-12-13-14-20-17-24-26(25(18-20)33-34(8,9)28(3,4)5)22-19-21(27(30)31-11-2)15-16-23(22)29(6,7)32-24/h17-19,22-23H,10-16H2,1-9H3/t22-,23-/m1/s1.
What are the key properties of ethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate?
ethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate has a molecular weight of 486.77 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate is sourced from PubChem (CID 71314381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).