(1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde

C10H14O4 — CID 15139392

IUPAC(1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
SMILESC[C@@]1(O)CC[C@H]2C(C=O)=CO[C@H](O)[C@H]21
InChIInChI=1S/C10H14O4/c1-10(13)3-2-7-6(4-11)5-14-9(12)8(7)10/h4-5,7-9,12-13H,2-3H2,1H3/t7-,8-,9-,10+/m0/s1
InChIKeyXSFVRFOMQBRNRR-AATLWQCWSA-N
MW198.22 g/mol
LogP0.19
Rot. Bonds1

About (1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde

(1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde (PubChem CID 15139392) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde.

Molecular Properties

Compound Name(1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
PubChem CID15139392
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
SMILESC[C@@]1(O)CC[C@H]2C(C=O)=CO[C@H](O)[C@H]21
InChIInChI=1S/C10H14O4/c1-10(13)3-2-7-6(4-11)5-14-9(12)8(7)10/h4-5,7-9,12-13H,2-3H2,1H3/t7-,8-,9-,10+/m0/s1
InChIKeyXSFVRFOMQBRNRR-AATLWQCWSA-N
XLogP0.19
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 ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-Deoxyloganetic aldehyde
CID 90659211
(1R,4aS,7R,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 15143850
1,6-Dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 130035575
6-Hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 162937683
(1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 11107884
1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 130035396
(1S,4aS,7R,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 101412189
7-(Hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 14241035
1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 85401564
(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 89108319
methyl (7S)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 11424699
[(1R,4aR,7R,7aR)-4-formyl-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] acetate
CID 21770567

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
The IUPAC name of (1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde (CID 15139392) is (1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde.
What is the SMILES notation for (1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
The canonical SMILES for (1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde is C[C@@]1(O)CC[C@H]2C(C=O)=CO[C@H](O)[C@H]21.
What is the InChIKey of (1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
The InChIKey is XSFVRFOMQBRNRR-AATLWQCWSA-N. The full InChI is InChI=1S/C10H14O4/c1-10(13)3-2-7-6(4-11)5-14-9(12)8(7)10/h4-5,7-9,12-13H,2-3H2,1H3/t7-,8-,9-,10+/m0/s1.
What are the key properties of (1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
(1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde has a molecular weight of 198.22 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,7R,7aR)-1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde is sourced from PubChem (CID 15139392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).