(4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol

C12H16O3 — CID 15505682

IUPAC(4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol
SMILESO[C@H]1C=CC=C2[C@H]1OC1(O)CCCC[C@H]21
InChIInChI=1S/C12H16O3/c13-10-6-3-4-8-9-5-1-2-7-12(9,14)15-11(8)10/h3-4,6,9-11,13-14H,1-2,5,7H2/t9-,10+,11-,12?/m1/s1
InChIKeyPRZGTCDCFNQJST-FBTJUVTCSA-N
MW208.26 g/mol
LogP1.12
Rot. Bonds

About (4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol

(4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol (PubChem CID 15505682) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol.

Molecular Properties

Compound Name(4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol
PubChem CID15505682
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol
SMILESO[C@H]1C=CC=C2[C@H]1OC1(O)CCCC[C@H]21
InChIInChI=1S/C12H16O3/c13-10-6-3-4-8-9-5-1-2-7-12(9,14)15-11(8)10/h3-4,6,9-11,13-14H,1-2,5,7H2/t9-,10+,11-,12?/m1/s1
InChIKeyPRZGTCDCFNQJST-FBTJUVTCSA-N
XLogP1.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol?
The IUPAC name of (4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol (CID 15505682) is (4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol.
What is the SMILES notation for (4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol?
The canonical SMILES for (4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol is O[C@H]1C=CC=C2[C@H]1OC1(O)CCCC[C@H]21.
What is the InChIKey of (4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol?
The InChIKey is PRZGTCDCFNQJST-FBTJUVTCSA-N. The full InChI is InChI=1S/C12H16O3/c13-10-6-3-4-8-9-5-1-2-7-12(9,14)15-11(8)10/h3-4,6,9-11,13-14H,1-2,5,7H2/t9-,10+,11-,12?/m1/s1.
What are the key properties of (4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol?
(4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol has a molecular weight of 208.26 g/mol, XLogP of 1.12, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,9aR)-4a,6,7,8,9,9a-hexahydro-4H-dibenzofuran-4,5a-diol is sourced from PubChem (CID 15505682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).