(1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one

C32H56O8 — CID 144670361

IUPAC(1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one
SMILESCC[C@@H]1C(=O)C2(C)C/C(C)=C/C[C@H]([C@H](C)[C@H](O)[C@H](C)C/C(C)=C/[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)CC)OC(O)C[C@]1(O)O2
InChIInChI=1S/C32H56O8/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/h12,14,20-29,33-36,38H,10-11,13,15-17H2,1-9H3/b18-12+,19-14+/t20-,21+,22+,23-,24+,25-,26+,27?,28+,29+,31?,32-/m0/s1
InChIKeyIEGRCMOCWOUFOC-HWWYADKRSA-N
MW568.79 g/mol
LogP4.27
Rot. Bonds11

About (1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one

(1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one (PubChem CID 144670361) has the molecular formula C32H56O8 and a molecular weight of 568.79 g/mol. Its IUPAC name is (1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one.

Molecular Properties

Compound Name(1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one
PubChem CID144670361
Molecular FormulaC32H56O8
Molecular Weight568.79 g/mol
Exact Mass568.40
IUPAC Name(1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one
SMILESCC[C@@H]1C(=O)C2(C)C/C(C)=C/C[C@H]([C@H](C)[C@H](O)[C@H](C)C/C(C)=C/[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)CC)OC(O)C[C@]1(O)O2
InChIInChI=1S/C32H56O8/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/h12,14,20-29,33-36,38H,10-11,13,15-17H2,1-9H3/b18-12+,19-14+/t20-,21+,22+,23-,24+,25-,26+,27?,28+,29+,31?,32-/m0/s1
InChIKeyIEGRCMOCWOUFOC-HWWYADKRSA-N
XLogP4.27
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.79
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one?
The IUPAC name of (1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one (CID 144670361) is (1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one.
What is the SMILES notation for (1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one?
The canonical SMILES for (1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one is CC[C@@H]1C(=O)C2(C)C/C(C)=C/C[C@H]([C@H](C)[C@H](O)[C@H](C)C/C(C)=C/[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)CC)OC(O)C[C@]1(O)O2.
What is the InChIKey of (1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one?
The InChIKey is IEGRCMOCWOUFOC-HWWYADKRSA-N. The full InChI is InChI=1S/C32H56O8/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/h12,14,20-29,33-36,38H,10-11,13,15-17H2,1-9H3/b18-12+,19-14+/t20-,21+,22+,23-,24+,25-,26+,27?,28+,29+,31?,32-/m0/s1.
What are the key properties of (1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one?
(1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one has a molecular weight of 568.79 g/mol, XLogP of 4.27, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,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-en-11-one is sourced from PubChem (CID 144670361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).