(3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one

C14H22O5 — CID 11149905

IUPAC(3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one
SMILESC=CC[C@@]1(C)O[C@H](COC)[C@@H](OC)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C14H22O5/c1-5-6-14(2)9-7-11(15)18-12(9)13(17-4)10(19-14)8-16-3/h5,9-10,12-13H,1,6-8H2,2-4H3/t9-,10+,12+,13+,14+/m0/s1
InChIKeyAOWNLFWXOKZXEX-NRFQWKTPSA-N
MW270.32 g/mol
LogP1.31
Rot. Bonds5

About (3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one

(3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one (PubChem CID 11149905) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one.

Molecular Properties

Compound Name(3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one
PubChem CID11149905
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one
SMILESC=CC[C@@]1(C)O[C@H](COC)[C@@H](OC)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C14H22O5/c1-5-6-14(2)9-7-11(15)18-12(9)13(17-4)10(19-14)8-16-3/h5,9-10,12-13H,1,6-8H2,2-4H3/t9-,10+,12+,13+,14+/m0/s1
InChIKeyAOWNLFWXOKZXEX-NRFQWKTPSA-N
XLogP1.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one?
The IUPAC name of (3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one (CID 11149905) is (3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one.
What is the SMILES notation for (3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one?
The canonical SMILES for (3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one is C=CC[C@@]1(C)O[C@H](COC)[C@@H](OC)[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one?
The InChIKey is AOWNLFWXOKZXEX-NRFQWKTPSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-6-14(2)9-7-11(15)18-12(9)13(17-4)10(19-14)8-16-3/h5,9-10,12-13H,1,6-8H2,2-4H3/t9-,10+,12+,13+,14+/m0/s1.
What are the key properties of (3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one?
(3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one has a molecular weight of 270.32 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one is sourced from PubChem (CID 11149905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).