(3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one

C10H16O4 — CID 25156625

IUPAC(3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one
SMILESC[C@@H]1C[C@@H]2C[C@@H](O)C[C@H](O)[C@@H]2C(=O)O1
InChIInChI=1S/C10H16O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h5-9,11-12H,2-4H2,1H3/t5-,6-,7-,8+,9-/m1/s1
InChIKeyVUWNQHJCILYZPN-GOFVFXDOSA-N
MW200.23 g/mol
LogP0.07
Rot. Bonds

About (3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one

(3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one (PubChem CID 25156625) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one
PubChem CID25156625
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one
SMILESC[C@@H]1C[C@@H]2C[C@@H](O)C[C@H](O)[C@@H]2C(=O)O1
InChIInChI=1S/C10H16O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h5-9,11-12H,2-4H2,1H3/t5-,6-,7-,8+,9-/m1/s1
InChIKeyVUWNQHJCILYZPN-GOFVFXDOSA-N
XLogP0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one?
The IUPAC name of (3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one (CID 25156625) is (3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one.
What is the SMILES notation for (3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one?
The canonical SMILES for (3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one is C[C@@H]1C[C@@H]2C[C@@H](O)C[C@H](O)[C@@H]2C(=O)O1.
What is the InChIKey of (3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one?
The InChIKey is VUWNQHJCILYZPN-GOFVFXDOSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h5-9,11-12H,2-4H2,1H3/t5-,6-,7-,8+,9-/m1/s1.
What are the key properties of (3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one?
(3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one has a molecular weight of 200.23 g/mol, XLogP of 0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,6R,8S,8aR)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one is sourced from PubChem (CID 25156625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).