(3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol

C17H22O4 — CID 10401963

IUPAC(3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol
SMILESC=C[C@@]1(O)[C@H](OC)[C@H](OCc2ccccc2)CC[C@]12CO2
InChIInChI=1S/C17H22O4/c1-3-17(18)15(19-2)14(9-10-16(17)12-21-16)20-11-13-7-5-4-6-8-13/h3-8,14-15,18H,1,9-12H2,2H3/t14-,15-,16+,17-/m1/s1
InChIKeyXURZIWMFQWFAHD-WCXIOVBPSA-N
MW290.36 g/mol
LogP2.07
Rot. Bonds5

About (3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol

(3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol (PubChem CID 10401963) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol
PubChem CID10401963
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol
SMILESC=C[C@@]1(O)[C@H](OC)[C@H](OCc2ccccc2)CC[C@]12CO2
InChIInChI=1S/C17H22O4/c1-3-17(18)15(19-2)14(9-10-16(17)12-21-16)20-11-13-7-5-4-6-8-13/h3-8,14-15,18H,1,9-12H2,2H3/t14-,15-,16+,17-/m1/s1
InChIKeyXURZIWMFQWFAHD-WCXIOVBPSA-N
XLogP2.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.07
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 (3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol with MolForge

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Related Compounds

(3S,4R,5R,6R)-5-methoxy-6-phenylmethoxy-4-(2-trimethylsilylethynyl)-1-oxaspiro[2.5]octan-4-ol
CID 10247993
(3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol
CID 11311604
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
(1R,2S,3S)-2-methoxy-3-phenylmethoxycyclopentan-1-ol
CID 139810577
ethane;8-phenylmethoxy-1,4-dioxaspiro[4.5]decane
CID 143382520
2-methyl-1-phenyl-3-phenylmethoxycyclobutan-1-ol
CID 172787553
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715
1-(aminomethyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride
CID 69471607
methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102506169
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
(1S)-1-[(2R,3S,6S)-6-methoxy-3-phenylmethoxyoxan-2-yl]-2-methylprop-2-en-1-ol
CID 11011793

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol?
The IUPAC name of (3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol (CID 10401963) is (3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol.
What is the SMILES notation for (3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol?
The canonical SMILES for (3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol is C=C[C@@]1(O)[C@H](OC)[C@H](OCc2ccccc2)CC[C@]12CO2.
What is the InChIKey of (3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol?
The InChIKey is XURZIWMFQWFAHD-WCXIOVBPSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-17(18)15(19-2)14(9-10-16(17)12-21-16)20-11-13-7-5-4-6-8-13/h3-8,14-15,18H,1,9-12H2,2H3/t14-,15-,16+,17-/m1/s1.
What are the key properties of (3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol?
(3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol has a molecular weight of 290.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol is sourced from PubChem (CID 10401963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).