(4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one

C10H16O4 — CID 5315212

IUPAC(4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC[C@H]1C(=O)OCC2C1C[C@H](O)[C@@]2(C)O
InChIInChI=1S/C10H16O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-8,11,13H,3-4H2,1-2H3/t5-,6?,7?,8+,10+/m1/s1
InChIKeyRPOWAISXPHIEJS-QKDRXXQKSA-N
MW200.23 g/mol
LogP-0.07
Rot. Bonds

About (4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one

(4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one (PubChem CID 5315212) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
PubChem CID5315212
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC[C@H]1C(=O)OCC2C1C[C@H](O)[C@@]2(C)O
InChIInChI=1S/C10H16O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-8,11,13H,3-4H2,1-2H3/t5-,6?,7?,8+,10+/m1/s1
InChIKeyRPOWAISXPHIEJS-QKDRXXQKSA-N
XLogP-0.07
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 ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The IUPAC name of (4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one (CID 5315212) is (4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for (4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for (4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one is C[C@H]1C(=O)OCC2C1C[C@H](O)[C@@]2(C)O.
What is the InChIKey of (4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The InChIKey is RPOWAISXPHIEJS-QKDRXXQKSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-8,11,13H,3-4H2,1-2H3/t5-,6?,7?,8+,10+/m1/s1.
What are the key properties of (4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
(4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-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 (4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 5315212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).