(3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

C10H18O2 — CID 101342690

IUPAC(3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESCO[C@@H]1C[C@H]2CCCC[C@@H]2CO1
InChIInChI=1S/C10H18O2/c1-11-10-6-8-4-2-3-5-9(8)7-12-10/h8-10H,2-7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyWRAJQRLRZVNTKE-BBBLOLIVSA-N
MW170.25 g/mol
LogP2.19
Rot. Bonds1

About (3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

(3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (PubChem CID 101342690) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.

Molecular Properties

Compound Name(3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
PubChem CID101342690
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESCO[C@@H]1C[C@H]2CCCC[C@@H]2CO1
InChIInChI=1S/C10H18O2/c1-11-10-6-8-4-2-3-5-9(8)7-12-10/h8-10H,2-7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyWRAJQRLRZVNTKE-BBBLOLIVSA-N
XLogP2.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The IUPAC name of (3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (CID 101342690) is (3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.
What is the SMILES notation for (3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The canonical SMILES for (3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is CO[C@@H]1C[C@H]2CCCC[C@@H]2CO1.
What is the InChIKey of (3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The InChIKey is WRAJQRLRZVNTKE-BBBLOLIVSA-N. The full InChI is InChI=1S/C10H18O2/c1-11-10-6-8-4-2-3-5-9(8)7-12-10/h8-10H,2-7H2,1H3/t8-,9-,10+/m1/s1.
What are the key properties of (3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
(3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene has a molecular weight of 170.25 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,8aS)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is sourced from PubChem (CID 101342690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).