(4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol

C11H20O2 — CID 11769214

IUPAC(4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol
SMILESCC1(C)CCC[C@@H]2COC(O)C[C@H]21
InChIInChI=1S/C11H20O2/c1-11(2)5-3-4-8-7-13-10(12)6-9(8)11/h8-10,12H,3-7H2,1-2H3/t8-,9-,10?/m1/s1
InChIKeyZGNYQXRGXJWOGN-MGRQHWMJSA-N
MW184.28 g/mol
LogP2.17
Rot. Bonds

About (4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol

(4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol (PubChem CID 11769214) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol.

Molecular Properties

Compound Name(4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol
PubChem CID11769214
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol
SMILESCC1(C)CCC[C@@H]2COC(O)C[C@H]21
InChIInChI=1S/C11H20O2/c1-11(2)5-3-4-8-7-13-10(12)6-9(8)11/h8-10,12H,3-7H2,1-2H3/t8-,9-,10?/m1/s1
InChIKeyZGNYQXRGXJWOGN-MGRQHWMJSA-N
XLogP2.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol?
The IUPAC name of (4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol (CID 11769214) is (4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol.
What is the SMILES notation for (4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol?
The canonical SMILES for (4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol is CC1(C)CCC[C@@H]2COC(O)C[C@H]21.
What is the InChIKey of (4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol?
The InChIKey is ZGNYQXRGXJWOGN-MGRQHWMJSA-N. The full InChI is InChI=1S/C11H20O2/c1-11(2)5-3-4-8-7-13-10(12)6-9(8)11/h8-10,12H,3-7H2,1-2H3/t8-,9-,10?/m1/s1.
What are the key properties of (4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol?
(4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol has a molecular weight of 184.28 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisochromen-3-ol is sourced from PubChem (CID 11769214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).