(1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene

C19H28O5 — CID 101108559

IUPAC(1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene
SMILESCO[C@H]1O[C@H]([C@H]2COC3(CCCCC3)O2)[C@@H]2OCC3=C[C@@H](C)C[C@@]312
InChIInChI=1S/C19H28O5/c1-12-8-13-10-21-16-15(23-17(20-2)19(13,16)9-12)14-11-22-18(24-14)6-4-3-5-7-18/h8,12,14-17H,3-7,9-11H2,1-2H3/t12-,14-,15-,16+,17+,19+/m1/s1
InChIKeyCOCONVMDEDQFSL-WKVZSSMDSA-N
MW336.43 g/mol
LogP2.78
Rot. Bonds2

About (1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene

(1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene (PubChem CID 101108559) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene.

Molecular Properties

Compound Name(1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene
PubChem CID101108559
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene
SMILESCO[C@H]1O[C@H]([C@H]2COC3(CCCCC3)O2)[C@@H]2OCC3=C[C@@H](C)C[C@@]312
InChIInChI=1S/C19H28O5/c1-12-8-13-10-21-16-15(23-17(20-2)19(13,16)9-12)14-11-22-18(24-14)6-4-3-5-7-18/h8,12,14-17H,3-7,9-11H2,1-2H3/t12-,14-,15-,16+,17+,19+/m1/s1
InChIKeyCOCONVMDEDQFSL-WKVZSSMDSA-N
XLogP2.78
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene with MolForge

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Related Compounds

(2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol
CID 46870060
tributyl-[[(1R,4R,6S,7R,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-10(13)-en-1-yl]methyl]stannane
CID 10505459
(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1',2,2-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-cyclopentene]
CID 11066866
[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentene]-1'-yl]methanol
CID 11738898
[[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate
CID 46243503
(1S,2S,4S,5R,10R)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene
CID 101108560
[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentene]-1'-yl]methyl propanoate
CID 101717095
(3aR,5S,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101895606
(3aR,5S,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(2R)-2-tetradecyl-2,5-dihydrofuran-3-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101895607

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene?
The IUPAC name of (1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene (CID 101108559) is (1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene.
What is the SMILES notation for (1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene?
The canonical SMILES for (1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene is CO[C@H]1O[C@H]([C@H]2COC3(CCCCC3)O2)[C@@H]2OCC3=C[C@@H](C)C[C@@]312.
What is the InChIKey of (1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene?
The InChIKey is COCONVMDEDQFSL-WKVZSSMDSA-N. The full InChI is InChI=1S/C19H28O5/c1-12-8-13-10-21-16-15(23-17(20-2)19(13,16)9-12)14-11-22-18(24-14)6-4-3-5-7-18/h8,12,14-17H,3-7,9-11H2,1-2H3/t12-,14-,15-,16+,17+,19+/m1/s1.
What are the key properties of (1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene?
(1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene has a molecular weight of 336.43 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,10S)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-10-methyl-3,6-dioxatricyclo[6.3.0.01,5]undec-8-ene is sourced from PubChem (CID 101108559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).