(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

C19H32O4 — CID 134270888

IUPAC(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCCCC/C(C)=C/C[C@H]1O[C@]1(C)[C@H]1[C@H](OC)[C@H](O)CC[C@]12CO2
InChIInChI=1S/C19H32O4/c1-5-6-7-13(2)8-9-15-18(3,23-15)17-16(21-4)14(20)10-11-19(17)12-22-19/h8,14-17,20H,5-7,9-12H2,1-4H3/b13-8+/t14-,15-,16-,17-,18+,19+/m1/s1
InChIKeyLVPWPKAPUANEEV-YDXCMJMQSA-N
MW324.46 g/mol
LogP3.23
Rot. Bonds7

About (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (PubChem CID 134270888) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
PubChem CID134270888
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCCCC/C(C)=C/C[C@H]1O[C@]1(C)[C@H]1[C@H](OC)[C@H](O)CC[C@]12CO2
InChIInChI=1S/C19H32O4/c1-5-6-7-13(2)8-9-15-18(3,23-15)17-16(21-4)14(20)10-11-19(17)12-22-19/h8,14-17,20H,5-7,9-12H2,1-4H3/b13-8+/t14-,15-,16-,17-,18+,19+/m1/s1
InChIKeyLVPWPKAPUANEEV-YDXCMJMQSA-N
XLogP3.23
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.23
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'}

Analyze (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,5R)-5-methoxy-6-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 88931531
acetyl chloride;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] acetate
CID 158266454
2,4-dimethoxy-4-methyl-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol
CID 123229081
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531
(1R,2S,3S,4R)-1,4-dihydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1-carbaldehyde
CID 11120072
[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate
CID 158489485
(1R,2R,3S,4R)-1-(chloromethyl)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
CID 162902741
(1R,2R,3S,4R)-1-(iodomethyl)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
CID 139735162
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-6-prop-1-en-2-yloxy-1-oxaspiro[2.5]octane
CID 143815019
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(pentylamino)acetate
CID 23547027
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate
CID 123790990
(1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol
CID 10065247

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The IUPAC name of (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (CID 134270888) is (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.
What is the SMILES notation for (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The canonical SMILES for (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is CCCC/C(C)=C/C[C@H]1O[C@]1(C)[C@H]1[C@H](OC)[C@H](O)CC[C@]12CO2.
What is the InChIKey of (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is LVPWPKAPUANEEV-YDXCMJMQSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-6-7-13(2)8-9-15-18(3,23-15)17-16(21-4)14(20)10-11-19(17)12-22-19/h8,14-17,20H,5-7,9-12H2,1-4H3/b13-8+/t14-,15-,16-,17-,18+,19+/m1/s1.
What are the key properties of (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol has a molecular weight of 324.46 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 134270888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).