1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

C31H50O4Si — CID 85285312

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILESCCCCCCC(C)(C)c1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)C1CC(C(=O)O)=CCC1C(C)(C)O2
InChIInChI=1S/C31H50O4Si/c1-11-12-13-14-17-30(5,6)22-19-25-27(26(20-22)35-36(9,10)29(2,3)4)23-18-21(28(32)33)15-16-24(23)31(7,8)34-25/h15,19-20,23-24H,11-14,16-18H2,1-10H3,(H,32,33)
InChIKeyRBZLBZZWAYKAPZ-UHFFFAOYSA-N
MW514.82 g/mol
LogP8.99
Rot. Bonds9

About 1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (PubChem CID 85285312) has the molecular formula C31H50O4Si and a molecular weight of 514.82 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
PubChem CID85285312
Molecular FormulaC31H50O4Si
Molecular Weight514.82 g/mol
Exact Mass514.35
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILESCCCCCCC(C)(C)c1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)C1CC(C(=O)O)=CCC1C(C)(C)O2
InChIInChI=1S/C31H50O4Si/c1-11-12-13-14-17-30(5,6)22-19-25-27(26(20-22)35-36(9,10)29(2,3)4)23-18-21(28(32)33)15-16-24(23)31(7,8)34-25/h15,19-20,23-24H,11-14,16-18H2,1-10H3,(H,32,33)
InChIKeyRBZLBZZWAYKAPZ-UHFFFAOYSA-N
XLogP8.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.82
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The IUPAC name of 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) is 1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is CCCCCCC(C)(C)c1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)C1CC(C(=O)O)=CCC1C(C)(C)O2.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The InChIKey is RBZLBZZWAYKAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O4Si/c1-11-12-13-14-17-30(5,6)22-19-25-27(26(20-22)35-36(9,10)29(2,3)4)23-18-21(28(32)33)15-16-24(23)31(7,8)34-25/h15,19-20,23-24H,11-14,16-18H2,1-10H3,(H,32,33).
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid has a molecular weight of 514.82 g/mol, XLogP of 8.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is sourced from PubChem (CID 85285312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).