2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol

C21H34O5 — CID 74002382

IUPAC2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol
SMILESCOC1OCC2(CCC(=CCO)CO)C(C)CC(O)C13C(C)=CCCC23
InChIInChI=1S/C21H34O5/c1-14-5-4-6-17-20(9-7-16(12-23)8-10-22)13-26-19(25-3)21(14,17)18(24)11-15(20)2/h5,8,15,17-19,22-24H,4,6-7,9-13H2,1-3H3
InChIKeyOYOCQFXSNOJORV-UHFFFAOYSA-N
MW366.50 g/mol
LogP2.41
Rot. Bonds6

About 2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol

2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol (PubChem CID 74002382) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol.

Molecular Properties

Compound Name2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol
PubChem CID74002382
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol
SMILESCOC1OCC2(CCC(=CCO)CO)C(C)CC(O)C13C(C)=CCCC23
InChIInChI=1S/C21H34O5/c1-14-5-4-6-17-20(9-7-16(12-23)8-10-22)13-26-19(25-3)21(14,17)18(24)11-15(20)2/h5,8,15,17-19,22-24H,4,6-7,9-13H2,1-3H3
InChIKeyOYOCQFXSNOJORV-UHFFFAOYSA-N
XLogP2.41
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol with MolForge

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Related Compounds

[(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 177437742
(2R,3R,4S,5S,6R)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101192520
(2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163054565
2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
CID 85258629
[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate
CID 162900343
(E)-5-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 102357097
8-hydroxy-5-(5-hydroxy-3-methylpent-3-enyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 78409891
3,4,8,8a-tetramethyl-4-(3-methylpenta-2,4-dienyl)-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
CID 85434292
(1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
CID 101345915
(E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol
CID 51693012
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915
(4aS,5S,7R,8S,8aR)-5-hydroxy-4,7,8-trimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 163071117

Frequently Asked Questions

What is the IUPAC name of 2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol?
The IUPAC name of 2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol (CID 74002382) is 2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol.
What is the SMILES notation for 2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol?
The canonical SMILES for 2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol is COC1OCC2(CCC(=CCO)CO)C(C)CC(O)C13C(C)=CCCC23.
What is the InChIKey of 2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol?
The InChIKey is OYOCQFXSNOJORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-14-5-4-6-17-20(9-7-16(12-23)8-10-22)13-26-19(25-3)21(14,17)18(24)11-15(20)2/h5,8,15,17-19,22-24H,4,6-7,9-13H2,1-3H3.
What are the key properties of 2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol?
2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol has a molecular weight of 366.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol is sourced from PubChem (CID 74002382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).