(6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

C17H22F2O2 — CID 163715550

IUPAC(6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESCC(C)(C)c1cc(O)c2c(c1)OC(F)(F)[C@@H]1CCCC[C@H]21
InChIInChI=1S/C17H22F2O2/c1-16(2,3)10-8-13(20)15-11-6-4-5-7-12(11)17(18,19)21-14(15)9-10/h8-9,11-12,20H,4-7H2,1-3H3/t11-,12+/m0/s1
InChIKeyKMZYRXIRLGJPQO-NWDGAFQWSA-N
MW296.36 g/mol
LogP4.95
Rot. Bonds

About (6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

(6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (PubChem CID 163715550) has the molecular formula C17H22F2O2 and a molecular weight of 296.36 g/mol. Its IUPAC name is (6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
PubChem CID163715550
Molecular FormulaC17H22F2O2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESCC(C)(C)c1cc(O)c2c(c1)OC(F)(F)[C@@H]1CCCC[C@H]21
InChIInChI=1S/C17H22F2O2/c1-16(2,3)10-8-13(20)15-11-6-4-5-7-12(11)17(18,19)21-14(15)9-10/h8-9,11-12,20H,4-7H2,1-3H3/t11-,12+/m0/s1
InChIKeyKMZYRXIRLGJPQO-NWDGAFQWSA-N
XLogP4.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (CID 163715550) is (6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is CC(C)(C)c1cc(O)c2c(c1)OC(F)(F)[C@@H]1CCCC[C@H]21.
What is the InChIKey of (6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The InChIKey is KMZYRXIRLGJPQO-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H22F2O2/c1-16(2,3)10-8-13(20)15-11-6-4-5-7-12(11)17(18,19)21-14(15)9-10/h8-9,11-12,20H,4-7H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
(6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol has a molecular weight of 296.36 g/mol, XLogP of 4.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 163715550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).