(1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol

C20H34O6 — CID 23583545

IUPAC(1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol
SMILESC=C[C@H](OC)[C@@H](OCOC)[C@@H]1C(O)O[C@]2(C(O)CC(=C)C)[C@H]1CC2(C)C
InChIInChI=1S/C20H34O6/c1-8-14(24-7)17(25-11-23-6)16-13-10-19(4,5)20(13,26-18(16)22)15(21)9-12(2)3/h8,13-18,21-22H,1-2,9-11H2,3-7H3/t13-,14-,15?,16+,17+,18?,20-/m0/s1
InChIKeyIXVMWJKUFMDKID-HENDZSTESA-N
MW370.49 g/mol
LogP2.25
Rot. Bonds10

About (1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol

(1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol (PubChem CID 23583545) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is (1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol.

Molecular Properties

Compound Name(1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol
PubChem CID23583545
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name(1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol
SMILESC=C[C@H](OC)[C@@H](OCOC)[C@@H]1C(O)O[C@]2(C(O)CC(=C)C)[C@H]1CC2(C)C
InChIInChI=1S/C20H34O6/c1-8-14(24-7)17(25-11-23-6)16-13-10-19(4,5)20(13,26-18(16)22)15(21)9-12(2)3/h8,13-18,21-22H,1-2,9-11H2,3-7H3/t13-,14-,15?,16+,17+,18?,20-/m0/s1
InChIKeyIXVMWJKUFMDKID-HENDZSTESA-N
XLogP2.25
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol?
The IUPAC name of (1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol (CID 23583545) is (1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol.
What is the SMILES notation for (1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol?
The canonical SMILES for (1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol is C=C[C@H](OC)[C@@H](OCOC)[C@@H]1C(O)O[C@]2(C(O)CC(=C)C)[C@H]1CC2(C)C.
What is the InChIKey of (1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol?
The InChIKey is IXVMWJKUFMDKID-HENDZSTESA-N. The full InChI is InChI=1S/C20H34O6/c1-8-14(24-7)17(25-11-23-6)16-13-10-19(4,5)20(13,26-18(16)22)15(21)9-12(2)3/h8,13-18,21-22H,1-2,9-11H2,3-7H3/t13-,14-,15?,16+,17+,18?,20-/m0/s1.
What are the key properties of (1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol?
(1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol has a molecular weight of 370.49 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-1-(1-hydroxy-3-methylbut-3-enyl)-4-[(1S,2S)-2-methoxy-1-(methoxymethoxy)but-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol is sourced from PubChem (CID 23583545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).