methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol

C27H44O9 — CID 160684160

IUPACmethyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
SMILESCCCC1CC[C@@H]2O[C@@H](/C=C/C(=O)OC)CC2(CO)O1.CCCC1CC[C@@H]2O[C@@H]3C[C@]2(COC3O)O1
InChIInChI=1S/C15H24O5.C12H20O4/c1-3-4-11-5-7-13-15(10-16,20-11)9-12(19-13)6-8-14(17)18-2;1-2-3-8-4-5-10-12(16-8)6-9(15-10)11(13)14-7-12/h6,8,11-13,16H,3-5,7,9-10H2,1-2H3;8-11,13H,2-7H2,1H3/b8-6+;/t11?,12-,13-,15?;8?,9-,10+,11?,12-/m01/s1
InChIKeyRONOTCDLXOKLQN-VWYLEYKGSA-N
MW512.64 g/mol
LogP2.79
Rot. Bonds7

About methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol

methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol (PubChem CID 160684160) has the molecular formula C27H44O9 and a molecular weight of 512.64 g/mol. Its IUPAC name is methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
PubChem CID160684160
Molecular FormulaC27H44O9
Molecular Weight512.64 g/mol
Exact Mass512.30
IUPAC Namemethyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
SMILESCCCC1CC[C@@H]2O[C@@H](/C=C/C(=O)OC)CC2(CO)O1.CCCC1CC[C@@H]2O[C@@H]3C[C@]2(COC3O)O1
InChIInChI=1S/C15H24O5.C12H20O4/c1-3-4-11-5-7-13-15(10-16,20-11)9-12(19-13)6-8-14(17)18-2;1-2-3-8-4-5-10-12(16-8)6-9(15-10)11(13)14-7-12/h6,8,11-13,16H,3-5,7,9-10H2,1-2H3;8-11,13H,2-7H2,1H3/b8-6+;/t11?,12-,13-,15?;8?,9-,10+,11?,12-/m01/s1
InChIKeyRONOTCDLXOKLQN-VWYLEYKGSA-N
XLogP2.79
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol with MolForge

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Related Compounds

methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate
CID 126723100
methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate
CID 74435783
[5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium
CID 163840194
(1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol
CID 58077806
(1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
CID 145435269
CID 158822850
CID 158822850
3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
CID 71108815
(1S,3S,6S,8S,10R)-9,10-dimethyl-3-propyl-2,7-dioxatricyclo[6.3.1.01,6]dodecane
CID 58077834
methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
CID 157377235
methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
CID 139377391
[(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol
CID 88555846
2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
CID 126723079

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol?
The IUPAC name of methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol (CID 160684160) is methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol.
What is the SMILES notation for methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol?
The canonical SMILES for methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol is CCCC1CC[C@@H]2O[C@@H](/C=C/C(=O)OC)CC2(CO)O1.CCCC1CC[C@@H]2O[C@@H]3C[C@]2(COC3O)O1.
What is the InChIKey of methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol?
The InChIKey is RONOTCDLXOKLQN-VWYLEYKGSA-N. The full InChI is InChI=1S/C15H24O5.C12H20O4/c1-3-4-11-5-7-13-15(10-16,20-11)9-12(19-13)6-8-14(17)18-2;1-2-3-8-4-5-10-12(16-8)6-9(15-10)11(13)14-7-12/h6,8,11-13,16H,3-5,7,9-10H2,1-2H3;8-11,13H,2-7H2,1H3/b8-6+;/t11?,12-,13-,15?;8?,9-,10+,11?,12-/m01/s1.
What are the key properties of methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol?
methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol has a molecular weight of 512.64 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol is sourced from PubChem (CID 160684160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).