(4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one

C9H12O5 — CID 10703179

IUPAC(4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one
SMILESCC1=C2C(=O)OCC[C@@]2(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O5/c1-4-5-8(12)14-3-2-9(5,13)7(11)6(4)10/h6-7,10-11,13H,2-3H2,1H3/t6-,7-,9+/m1/s1
InChIKeyFFVCONHJAWBWCX-BHNWBGBOSA-N
MW200.19 g/mol
LogP-1.28
Rot. Bonds

About (4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one

(4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one (PubChem CID 10703179) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one
PubChem CID10703179
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one
SMILESCC1=C2C(=O)OCC[C@@]2(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O5/c1-4-5-8(12)14-3-2-9(5,13)7(11)6(4)10/h6-7,10-11,13H,2-3H2,1H3/t6-,7-,9+/m1/s1
InChIKeyFFVCONHJAWBWCX-BHNWBGBOSA-N
XLogP-1.28
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one?
The IUPAC name of (4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one (CID 10703179) is (4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one.
What is the SMILES notation for (4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one?
The canonical SMILES for (4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one is CC1=C2C(=O)OCC[C@@]2(O)[C@H](O)[C@@H]1O.
What is the InChIKey of (4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one?
The InChIKey is FFVCONHJAWBWCX-BHNWBGBOSA-N. The full InChI is InChI=1S/C9H12O5/c1-4-5-8(12)14-3-2-9(5,13)7(11)6(4)10/h6-7,10-11,13H,2-3H2,1H3/t6-,7-,9+/m1/s1.
What are the key properties of (4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one?
(4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one has a molecular weight of 200.19 g/mol, XLogP of -1.28, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one is sourced from PubChem (CID 10703179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).