(4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol

C17H26O2 — CID 79014331

IUPAC(4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCC[C@@H]2O
InChIInChI=1S/C17H26O2/c1-16(2,3)11-9-12-14(18)7-8-19-15(12)13(10-11)17(4,5)6/h9-10,14,18H,7-8H2,1-6H3/t14-/m0/s1
InChIKeyCHJJXLNICQKEJP-AWEZNQCLSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds

About (4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol

(4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol (PubChem CID 79014331) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol
PubChem CID79014331
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCC[C@@H]2O
InChIInChI=1S/C17H26O2/c1-16(2,3)11-9-12-14(18)7-8-19-15(12)13(10-11)17(4,5)6/h9-10,14,18H,7-8H2,1-6H3/t14-/m0/s1
InChIKeyCHJJXLNICQKEJP-AWEZNQCLSA-N
XLogP4.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol (CID 79014331) is (4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCC[C@@H]2O.
What is the InChIKey of (4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is CHJJXLNICQKEJP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26O2/c1-16(2,3)11-9-12-14(18)7-8-19-15(12)13(10-11)17(4,5)6/h9-10,14,18H,7-8H2,1-6H3/t14-/m0/s1.
What are the key properties of (4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol?
(4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 262.39 g/mol, XLogP of 4.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 79014331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).