(4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol

C18H28O6 — CID 148553580

IUPAC(4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol
SMILESCC[C@@H]1CC2(CO2)[C@@H](O)[C@H](/C=C/[C@@H]2O[C@H](CC)CC3(CO3)[C@H]2O)O1
InChIInChI=1S/C18H28O6/c1-3-11-7-17(9-21-17)15(19)13(23-11)5-6-14-16(20)18(10-22-18)8-12(4-2)24-14/h5-6,11-16,19-20H,3-4,7-10H2,1-2H3/b6-5+/t11-,12-,13+,14+,15+,16+,17?,18?/m1/s1
InChIKeyMTPZWVFOHNCAHW-KKKHWZKYSA-N
MW340.42 g/mol
LogP0.94
Rot. Bonds4

About (4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol

(4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol (PubChem CID 148553580) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is (4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol.

Molecular Properties

Compound Name(4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol
PubChem CID148553580
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name(4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol
SMILESCC[C@@H]1CC2(CO2)[C@@H](O)[C@H](/C=C/[C@@H]2O[C@H](CC)CC3(CO3)[C@H]2O)O1
InChIInChI=1S/C18H28O6/c1-3-11-7-17(9-21-17)15(19)13(23-11)5-6-14-16(20)18(10-22-18)8-12(4-2)24-14/h5-6,11-16,19-20H,3-4,7-10H2,1-2H3/b6-5+/t11-,12-,13+,14+,15+,16+,17?,18?/m1/s1
InChIKeyMTPZWVFOHNCAHW-KKKHWZKYSA-N
XLogP0.94
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol with MolForge

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Related Compounds

2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetamide
CID 138495613
[(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 134550321
[(Z)-5-[[6-[(2E,4E)-5-[(4R,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 134550048
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,4S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 139322432
5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol
CID 134385542
(3R,4R,5R,7S)-5-ethenyl-7-methoxy-1,6-dioxaspiro[2.5]octan-4-ol
CID 163791917
(Z)-N-[(2R,3R,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]-4-methylpent-2-enamide
CID 157496809
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-(2-oxopropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 90141422
(Z)-N-[6-[(2E,4E)-5-[(4R,7S)-7-[2-(2,2-dimethylhydrazinyl)-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
CID 134550083
[(Z)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 144618336
[5-[[6-[5-[4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 123904812
(Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide
CID 58223669

Frequently Asked Questions

What is the IUPAC name of (4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol?
The IUPAC name of (4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol (CID 148553580) is (4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol.
What is the SMILES notation for (4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol?
The canonical SMILES for (4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol is CC[C@@H]1CC2(CO2)[C@@H](O)[C@H](/C=C/[C@@H]2O[C@H](CC)CC3(CO3)[C@H]2O)O1.
What is the InChIKey of (4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol?
The InChIKey is MTPZWVFOHNCAHW-KKKHWZKYSA-N. The full InChI is InChI=1S/C18H28O6/c1-3-11-7-17(9-21-17)15(19)13(23-11)5-6-14-16(20)18(10-22-18)8-12(4-2)24-14/h5-6,11-16,19-20H,3-4,7-10H2,1-2H3/b6-5+/t11-,12-,13+,14+,15+,16+,17?,18?/m1/s1.
What are the key properties of (4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol?
(4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol has a molecular weight of 340.42 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7R)-7-ethyl-5-[(E)-2-[(4S,5S,7R)-7-ethyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]ethenyl]-1,6-dioxaspiro[2.5]octan-4-ol is sourced from PubChem (CID 148553580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).