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

C11H16O3 — CID 101055384

IUPAC(4aS,5S)-5-ethenyl-7-methoxy-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol
SMILESC=C[C@@]1(O)CC(OC)=C2OCCC[C@H]21
InChIInChI=1S/C11H16O3/c1-3-11(12)7-9(13-2)10-8(11)5-4-6-14-10/h3,8,12H,1,4-7H2,2H3/t8-,11-/m1/s1
InChIKeyKHSJXHKIWXZKPD-LDYMZIIASA-N
MW196.25 g/mol
LogP1.59
Rot. Bonds2

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

(4aS,5S)-5-ethenyl-7-methoxy-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol (PubChem CID 101055384) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (4aS,5S)-5-ethenyl-7-methoxy-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol.

Molecular Properties

Compound Name(4aS,5S)-5-ethenyl-7-methoxy-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol
PubChem CID101055384
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(4aS,5S)-5-ethenyl-7-methoxy-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol
SMILESC=C[C@@]1(O)CC(OC)=C2OCCC[C@H]21
InChIInChI=1S/C11H16O3/c1-3-11(12)7-9(13-2)10-8(11)5-4-6-14-10/h3,8,12H,1,4-7H2,2H3/t8-,11-/m1/s1
InChIKeyKHSJXHKIWXZKPD-LDYMZIIASA-N
XLogP1.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.59
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)-5-ethenyl-7-methoxy-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol?
The IUPAC name of (4aS,5S)-5-ethenyl-7-methoxy-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol (CID 101055384) is (4aS,5S)-5-ethenyl-7-methoxy-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol.
What is the SMILES notation for (4aS,5S)-5-ethenyl-7-methoxy-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol?
The canonical SMILES for (4aS,5S)-5-ethenyl-7-methoxy-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol is C=C[C@@]1(O)CC(OC)=C2OCCC[C@H]21.
What is the InChIKey of (4aS,5S)-5-ethenyl-7-methoxy-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol?
The InChIKey is KHSJXHKIWXZKPD-LDYMZIIASA-N. The full InChI is InChI=1S/C11H16O3/c1-3-11(12)7-9(13-2)10-8(11)5-4-6-14-10/h3,8,12H,1,4-7H2,2H3/t8-,11-/m1/s1.
What are the key properties of (4aS,5S)-5-ethenyl-7-methoxy-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol?
(4aS,5S)-5-ethenyl-7-methoxy-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol has a molecular weight of 196.25 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-ethenyl-7-methoxy-3,4,4a,6-tetrahydro-2H-cyclopenta[b]pyran-5-ol is sourced from PubChem (CID 101055384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).