(3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol

C9H14O4 — CID 163791917

IUPAC(3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol
SMILESC=C[C@H]1O[C@H](OC)C[C@@]2(CO2)[C@@H]1O
InChIInChI=1S/C9H14O4/c1-3-6-8(10)9(5-12-9)4-7(11-2)13-6/h3,6-8,10H,1,4-5H2,2H3/t6-,7+,8-,9-/m1/s1
InChIKeyMXNAGYAWNRFLCF-BZNPZCIMSA-N
MW186.21 g/mol
LogP0.06
Rot. Bonds2

About (3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol

(3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol (PubChem CID 163791917) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol.

Molecular Properties

Compound Name(3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol
PubChem CID163791917
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol
SMILESC=C[C@H]1O[C@H](OC)C[C@@]2(CO2)[C@@H]1O
InChIInChI=1S/C9H14O4/c1-3-6-8(10)9(5-12-9)4-7(11-2)13-6/h3,6-8,10H,1,4-5H2,2H3/t6-,7+,8-,9-/m1/s1
InChIKeyMXNAGYAWNRFLCF-BZNPZCIMSA-N
XLogP0.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol?
The IUPAC name of (3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol (CID 163791917) is (3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol.
What is the SMILES notation for (3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol?
The canonical SMILES for (3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol is C=C[C@H]1O[C@H](OC)C[C@@]2(CO2)[C@@H]1O.
What is the InChIKey of (3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol?
The InChIKey is MXNAGYAWNRFLCF-BZNPZCIMSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-6-8(10)9(5-12-9)4-7(11-2)13-6/h3,6-8,10H,1,4-5H2,2H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of (3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol?
(3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol has a molecular weight of 186.21 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol is sourced from PubChem (CID 163791917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).