(3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol

C17H30O3 — CID 23523014

IUPAC(3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCO[C@H]1C(/C(C)=C/CCC(C)C)[C@@]2(CO2)[C@H](C)C[C@H]1O
InChIInChI=1S/C17H30O3/c1-11(2)7-6-8-12(3)15-16(19-5)14(18)9-13(4)17(15)10-20-17/h8,11,13-16,18H,6-7,9-10H2,1-5H3/b12-8+/t13-,14-,15?,16-,17-/m1/s1
InChIKeyCEIGPUVBMADQFM-RINQFKIGSA-N
MW282.42 g/mol
LogP3.17
Rot. Bonds5

About (3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol

(3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol (PubChem CID 23523014) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol.

Molecular Properties

Compound Name(3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol
PubChem CID23523014
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCO[C@H]1C(/C(C)=C/CCC(C)C)[C@@]2(CO2)[C@H](C)C[C@H]1O
InChIInChI=1S/C17H30O3/c1-11(2)7-6-8-12(3)15-16(19-5)14(18)9-13(4)17(15)10-20-17/h8,11,13-16,18H,6-7,9-10H2,1-5H3/b12-8+/t13-,14-,15?,16-,17-/m1/s1
InChIKeyCEIGPUVBMADQFM-RINQFKIGSA-N
XLogP3.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The IUPAC name of (3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol (CID 23523014) is (3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol.
What is the SMILES notation for (3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The canonical SMILES for (3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol is CO[C@H]1C(/C(C)=C/CCC(C)C)[C@@]2(CO2)[C@H](C)C[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is CEIGPUVBMADQFM-RINQFKIGSA-N. The full InChI is InChI=1S/C17H30O3/c1-11(2)7-6-8-12(3)15-16(19-5)14(18)9-13(4)17(15)10-20-17/h8,11,13-16,18H,6-7,9-10H2,1-5H3/b12-8+/t13-,14-,15?,16-,17-/m1/s1.
What are the key properties of (3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol?
(3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol has a molecular weight of 282.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,8R)-5-methoxy-8-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 23523014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).