(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one

C11H16O4 — CID 5317525

IUPAC(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
SMILESC[C@]1(CO)C(=O)OC[C@@H]2C(CO)=CC[C@@H]21
InChIInChI=1S/C11H16O4/c1-11(6-13)9-3-2-7(4-12)8(9)5-15-10(11)14/h2,8-9,12-13H,3-6H2,1H3/t8-,9+,11-/m1/s1
InChIKeyBTTOWNPBHGPOLE-WCABBAIRSA-N
MW212.24 g/mol
LogP0.10
Rot. Bonds2

About (4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one

(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one (PubChem CID 5317525) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
PubChem CID5317525
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
SMILESC[C@]1(CO)C(=O)OC[C@@H]2C(CO)=CC[C@@H]21
InChIInChI=1S/C11H16O4/c1-11(6-13)9-3-2-7(4-12)8(9)5-15-10(11)14/h2,8-9,12-13H,3-6H2,1H3/t8-,9+,11-/m1/s1
InChIKeyBTTOWNPBHGPOLE-WCABBAIRSA-N
XLogP0.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 101675239
(4R,4aS,5R,7aS)-5-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 11492213
(4S,4aR,7aS)-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 160701616
methyl (1S,5S)-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate
CID 163048430
(4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 71355980
(1R,4R,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 5316806
(1R,4S,4aR,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 636587
(1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 5316805
(1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 5316808
methyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate
CID 10611205
(4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one
CID 162893452
1-Hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 53670079

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one?
The IUPAC name of (4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one (CID 5317525) is (4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for (4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for (4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one is C[C@]1(CO)C(=O)OC[C@@H]2C(CO)=CC[C@@H]21.
What is the InChIKey of (4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one?
The InChIKey is BTTOWNPBHGPOLE-WCABBAIRSA-N. The full InChI is InChI=1S/C11H16O4/c1-11(6-13)9-3-2-7(4-12)8(9)5-15-10(11)14/h2,8-9,12-13H,3-6H2,1H3/t8-,9+,11-/m1/s1.
What are the key properties of (4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one?
(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one has a molecular weight of 212.24 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 5317525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).