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

C10H16O4 — CID 10631872

IUPAC(4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC[C@]1(O)CC[C@@H]2[C@@H](CO)C(=O)OC[C@@H]21
InChIInChI=1S/C10H16O4/c1-10(13)3-2-6-7(4-11)9(12)14-5-8(6)10/h6-8,11,13H,2-5H2,1H3/t6-,7-,8+,10+/m1/s1
InChIKeyZYYAVDNIJGWUML-ODXREFDESA-N
MW200.23 g/mol
LogP-0.07
Rot. Bonds1

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

(4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one (PubChem CID 10631872) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
PubChem CID10631872
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC[C@]1(O)CC[C@@H]2[C@@H](CO)C(=O)OC[C@@H]21
InChIInChI=1S/C10H16O4/c1-10(13)3-2-6-7(4-11)9(12)14-5-8(6)10/h6-8,11,13H,2-5H2,1H3/t6-,7-,8+,10+/m1/s1
InChIKeyZYYAVDNIJGWUML-ODXREFDESA-N
XLogP-0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
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

Analyze (4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one with MolForge

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Related Compounds

Jatamanin F
CID 46211039
Scabrol A
CID 71458435
Isopatriscabrol
CID 11019883
Patriscabrol
CID 11074397
(4aR,6R,7S,7aR)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 155548961
Jatamanin G
CID 46211040
(4aR,6S,7R,7aR)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 44566204
methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 118714806
(4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 118714807
6,7-Dihydroxy-4-(hydroxymethyl)-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
CID 10560655
(3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
CID 10584730
ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 10586236

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The IUPAC name of (4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one (CID 10631872) is (4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for (4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for (4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one is C[C@]1(O)CC[C@@H]2[C@@H](CO)C(=O)OC[C@@H]21.
What is the InChIKey of (4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The InChIKey is ZYYAVDNIJGWUML-ODXREFDESA-N. The full InChI is InChI=1S/C10H16O4/c1-10(13)3-2-6-7(4-11)9(12)14-5-8(6)10/h6-8,11,13H,2-5H2,1H3/t6-,7-,8+,10+/m1/s1.
What are the key properties of (4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
(4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one has a molecular weight of 200.23 g/mol, XLogP of -0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 10631872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).