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

C10H16O4 — CID 46211040

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

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

(4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one (PubChem CID 46211040) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
PubChem CID46211040
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESC[C@@H]1COC(=O)[C@H]2[C@@H]1C[C@H](O)[C@@]2(C)O
InChIInChI=1S/C10H16O4/c1-5-4-14-9(12)8-6(5)3-7(11)10(8,2)13/h5-8,11,13H,3-4H2,1-2H3/t5-,6-,7+,8-,10-/m1/s1
InChIKeyPEZCHMXCLXLNIE-HPFNVAMJSA-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 (4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one?
The IUPAC name of (4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one (CID 46211040) is (4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one.
What is the SMILES notation for (4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one?
The canonical SMILES for (4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one is C[C@@H]1COC(=O)[C@H]2[C@@H]1C[C@H](O)[C@@]2(C)O.
What is the InChIKey of (4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one?
The InChIKey is PEZCHMXCLXLNIE-HPFNVAMJSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-4-14-9(12)8-6(5)3-7(11)10(8,2)13/h5-8,11,13H,3-4H2,1-2H3/t5-,6-,7+,8-,10-/m1/s1.
What are the key properties of (4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one?
(4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-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 (4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one is sourced from PubChem (CID 46211040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).