(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde

C10H14O4 — CID 89108319

IUPAC(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
SMILESC[C@@H]1[C@H]2[C@H](O)OC=C(C=O)[C@H]2C[C@@H]1O
InChIInChI=1S/C10H14O4/c1-5-8(12)2-7-6(3-11)4-14-10(13)9(5)7/h3-5,7-10,12-13H,2H2,1H3/t5-,7+,8-,9+,10+/m0/s1
InChIKeyHCUMZOSVWFIXEQ-CEWVUARQSA-N
MW198.22 g/mol
LogP0.05
Rot. Bonds1

About (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde

(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde (PubChem CID 89108319) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde.

Molecular Properties

Compound Name(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
PubChem CID89108319
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
SMILESC[C@@H]1[C@H]2[C@H](O)OC=C(C=O)[C@H]2C[C@@H]1O
InChIInChI=1S/C10H14O4/c1-5-8(12)2-7-6(3-11)4-14-10(13)9(5)7/h3-5,7-10,12-13H,2H2,1H3/t5-,7+,8-,9+,10+/m0/s1
InChIKeyHCUMZOSVWFIXEQ-CEWVUARQSA-N
XLogP0.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The IUPAC name of (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde (CID 89108319) is (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde.
What is the SMILES notation for (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The canonical SMILES for (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde is C[C@@H]1[C@H]2[C@H](O)OC=C(C=O)[C@H]2C[C@@H]1O.
What is the InChIKey of (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The InChIKey is HCUMZOSVWFIXEQ-CEWVUARQSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-8(12)2-7-6(3-11)4-14-10(13)9(5)7/h3-5,7-10,12-13H,2H2,1H3/t5-,7+,8-,9+,10+/m0/s1.
What are the key properties of (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde has a molecular weight of 198.22 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde is sourced from PubChem (CID 89108319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).