(1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

C10H12O5 — CID 90407790

IUPAC(1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESO=C(O)C1=CO[C@@H](O)[C@@H]2C(CO)=CC[C@H]12
InChIInChI=1S/C10H12O5/c11-3-5-1-2-6-7(9(12)13)4-15-10(14)8(5)6/h1,4,6,8,10-11,14H,2-3H2,(H,12,13)/t6-,8-,10-/m1/s1
InChIKeySLUWJPWHBUWROV-GTNGPMTGSA-N
MW212.20 g/mol
LogP-0.14
Rot. Bonds2

About (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

(1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 90407790) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID90407790
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESO=C(O)C1=CO[C@@H](O)[C@@H]2C(CO)=CC[C@H]12
InChIInChI=1S/C10H12O5/c11-3-5-1-2-6-7(9(12)13)4-15-10(14)8(5)6/h1,4,6,8,10-11,14H,2-3H2,(H,12,13)/t6-,8-,10-/m1/s1
InChIKeySLUWJPWHBUWROV-GTNGPMTGSA-N
XLogP-0.14
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(+)-Genipin
CID 442424
Methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 23340
methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 44144320
methyl (1R,4aR,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 73265201
methyl (4aS,7aS)-1-hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 6325197
methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 15139573
6Beta-Hydroxygenipin
CID 71577496
Genipin, 4
CID 57340453
Cyclopenta(c)pyran-4-carboxylic acid, 1,4a,7,7a-tetrahydro-1,7-dihydroxy-7-(hydroxymethyl)-, methyl ester, (1R-(1alpha,4aalpha,7alpha,7aalpha))-
CID 185378
methyl (1R,4aS,7aS)-7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 13988265
Methyl (1R,4aS,7aS)-1-ethoxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 117624405
(1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
CID 10488107

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (CID 90407790) is (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is O=C(O)C1=CO[C@@H](O)[C@@H]2C(CO)=CC[C@H]12.
What is the InChIKey of (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is SLUWJPWHBUWROV-GTNGPMTGSA-N. The full InChI is InChI=1S/C10H12O5/c11-3-5-1-2-6-7(9(12)13)4-15-10(14)8(5)6/h1,4,6,8,10-11,14H,2-3H2,(H,12,13)/t6-,8-,10-/m1/s1.
What are the key properties of (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
(1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of -0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 90407790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).