(4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol

C13H20O3 — CID 101235160

IUPAC(4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol
SMILESCOC1=C2OCCC[C@H]2[C@@](O)(C=C(C)C)C1
InChIInChI=1S/C13H20O3/c1-9(2)7-13(14)8-11(15-3)12-10(13)5-4-6-16-12/h7,10,14H,4-6,8H2,1-3H3/t10-,13-/m1/s1
InChIKeyDIQQRKMLMKRBRY-ZWNOBZJWSA-N
MW224.30 g/mol
LogP2.37
Rot. Bonds2

About (4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol

(4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol (PubChem CID 101235160) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol.

Molecular Properties

Compound Name(4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol
PubChem CID101235160
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol
SMILESCOC1=C2OCCC[C@H]2[C@@](O)(C=C(C)C)C1
InChIInChI=1S/C13H20O3/c1-9(2)7-13(14)8-11(15-3)12-10(13)5-4-6-16-12/h7,10,14H,4-6,8H2,1-3H3/t10-,13-/m1/s1
InChIKeyDIQQRKMLMKRBRY-ZWNOBZJWSA-N
XLogP2.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol?
The IUPAC name of (4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol (CID 101235160) is (4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol.
What is the SMILES notation for (4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol?
The canonical SMILES for (4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol is COC1=C2OCCC[C@H]2[C@@](O)(C=C(C)C)C1.
What is the InChIKey of (4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol?
The InChIKey is DIQQRKMLMKRBRY-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(2)7-13(14)8-11(15-3)12-10(13)5-4-6-16-12/h7,10,14H,4-6,8H2,1-3H3/t10-,13-/m1/s1.
What are the key properties of (4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol?
(4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol has a molecular weight of 224.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-7-methoxy-5-(2-methylprop-1-enyl)-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol is sourced from PubChem (CID 101235160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).