(5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione

C32H54O8 — CID 156580534

IUPAC(5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione
SMILESCC[C@@H]1C(=O)C2(C)CC(C)=CC[C@H]([C@H](C)[C@H](O)[C@H](C)CC(C)=C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)CC)OC(=O)CC1(O)O2
InChIInChI=1S/C32H54O8/c1-10-24-30(37)31(9)16-18(3)12-13-26(39-27(34)17-32(24,38)40-31)23(8)29(36)21(6)15-19(4)14-20(5)28(35)22(7)25(33)11-2/h12,14,20-26,28-29,33,35-36,38H,10-11,13,15-17H2,1-9H3/t20-,21+,22+,23-,24+,25-,26+,28+,29+,31?,32?/m0/s1
InChIKeyGLIPEBQBWMVZJH-CPMPDNOVSA-N
MW566.78 g/mol
LogP4.47
Rot. Bonds11

About (5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione

(5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione (PubChem CID 156580534) has the molecular formula C32H54O8 and a molecular weight of 566.78 g/mol. Its IUPAC name is (5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione.

Molecular Properties

Compound Name(5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione
PubChem CID156580534
Molecular FormulaC32H54O8
Molecular Weight566.78 g/mol
Exact Mass566.38
IUPAC Name(5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione
SMILESCC[C@@H]1C(=O)C2(C)CC(C)=CC[C@H]([C@H](C)[C@H](O)[C@H](C)CC(C)=C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)CC)OC(=O)CC1(O)O2
InChIInChI=1S/C32H54O8/c1-10-24-30(37)31(9)16-18(3)12-13-26(39-27(34)17-32(24,38)40-31)23(8)29(36)21(6)15-19(4)14-20(5)28(35)22(7)25(33)11-2/h12,14,20-26,28-29,33,35-36,38H,10-11,13,15-17H2,1-9H3/t20-,21+,22+,23-,24+,25-,26+,28+,29+,31?,32?/m0/s1
InChIKeyGLIPEBQBWMVZJH-CPMPDNOVSA-N
XLogP4.47
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.78
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione?
The IUPAC name of (5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione (CID 156580534) is (5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione.
What is the SMILES notation for (5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione?
The canonical SMILES for (5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione is CC[C@@H]1C(=O)C2(C)CC(C)=CC[C@H]([C@H](C)[C@H](O)[C@H](C)CC(C)=C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)CC)OC(=O)CC1(O)O2.
What is the InChIKey of (5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione?
The InChIKey is GLIPEBQBWMVZJH-CPMPDNOVSA-N. The full InChI is InChI=1S/C32H54O8/c1-10-24-30(37)31(9)16-18(3)12-13-26(39-27(34)17-32(24,38)40-31)23(8)29(36)21(6)15-19(4)14-20(5)28(35)22(7)25(33)11-2/h12,14,20-26,28-29,33,35-36,38H,10-11,13,15-17H2,1-9H3/t20-,21+,22+,23-,24+,25-,26+,28+,29+,31?,32?/m0/s1.
What are the key properties of (5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione?
(5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione has a molecular weight of 566.78 g/mol, XLogP of 4.47, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12R)-12-ethyl-1-hydroxy-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione is sourced from PubChem (CID 156580534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).