(3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol

C11H18O5 — CID 22869080

IUPAC(3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol
SMILESC=C(C)[C@@]1(O)[C@H](OC)[C@H](OC)CO[C@]12CO2
InChIInChI=1S/C11H18O5/c1-7(2)11(12)9(14-4)8(13-3)5-15-10(11)6-16-10/h8-9,12H,1,5-6H2,2-4H3/t8-,9-,10+,11-/m1/s1
InChIKeyPBVVEVYIMRLZHS-CHWFTXMASA-N
MW230.26 g/mol
LogP0.08
Rot. Bonds3

About (3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol

(3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol (PubChem CID 22869080) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol.

Molecular Properties

Compound Name(3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol
PubChem CID22869080
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol
SMILESC=C(C)[C@@]1(O)[C@H](OC)[C@H](OC)CO[C@]12CO2
InChIInChI=1S/C11H18O5/c1-7(2)11(12)9(14-4)8(13-3)5-15-10(11)6-16-10/h8-9,12H,1,5-6H2,2-4H3/t8-,9-,10+,11-/m1/s1
InChIKeyPBVVEVYIMRLZHS-CHWFTXMASA-N
XLogP0.08
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol?
The IUPAC name of (3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol (CID 22869080) is (3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol.
What is the SMILES notation for (3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol?
The canonical SMILES for (3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol is C=C(C)[C@@]1(O)[C@H](OC)[C@H](OC)CO[C@]12CO2.
What is the InChIKey of (3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol?
The InChIKey is PBVVEVYIMRLZHS-CHWFTXMASA-N. The full InChI is InChI=1S/C11H18O5/c1-7(2)11(12)9(14-4)8(13-3)5-15-10(11)6-16-10/h8-9,12H,1,5-6H2,2-4H3/t8-,9-,10+,11-/m1/s1.
What are the key properties of (3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol?
(3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol has a molecular weight of 230.26 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-5,6-dimethoxy-4-prop-1-en-2-yl-1,8-dioxaspiro[2.5]octan-4-ol is sourced from PubChem (CID 22869080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).