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

C32H52O8 — CID 156580437

IUPAC(5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione
SMILESCCC(=O)[C@@H](C)[C@H](O)[C@@H](C)C=C(C)C[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1CC=C(C)CC2(C)OC(O)(CC(=O)O1)[C@H](CC)C2=O
InChIInChI=1S/C32H52O8/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/h12,14,20-24,26,28-29,35-36,38H,10-11,13,15-17H2,1-9H3/t20-,21+,22+,23-,24+,26+,28+,29+,31?,32?/m0/s1
InChIKeyHGDVFZDJXDLEKR-SFAJNDLDSA-N
MW564.76 g/mol
LogP4.68
Rot. Bonds11

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

(5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione (PubChem CID 156580437) has the molecular formula C32H52O8 and a molecular weight of 564.76 g/mol. Its IUPAC name is (5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione.

Molecular Properties

Compound Name(5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione
PubChem CID156580437
Molecular FormulaC32H52O8
Molecular Weight564.76 g/mol
Exact Mass564.37
IUPAC Name(5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione
SMILESCCC(=O)[C@@H](C)[C@H](O)[C@@H](C)C=C(C)C[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1CC=C(C)CC2(C)OC(O)(CC(=O)O1)[C@H](CC)C2=O
InChIInChI=1S/C32H52O8/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/h12,14,20-24,26,28-29,35-36,38H,10-11,13,15-17H2,1-9H3/t20-,21+,22+,23-,24+,26+,28+,29+,31?,32?/m0/s1
InChIKeyHGDVFZDJXDLEKR-SFAJNDLDSA-N
XLogP4.68
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.76
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-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)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione?
The IUPAC name of (5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione (CID 156580437) is (5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione.
What is the SMILES notation for (5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione?
The canonical SMILES for (5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione is CCC(=O)[C@@H](C)[C@H](O)[C@@H](C)C=C(C)C[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1CC=C(C)CC2(C)OC(O)(CC(=O)O1)[C@H](CC)C2=O.
What is the InChIKey of (5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione?
The InChIKey is HGDVFZDJXDLEKR-SFAJNDLDSA-N. The full InChI is InChI=1S/C32H52O8/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/h12,14,20-24,26,28-29,35-36,38H,10-11,13,15-17H2,1-9H3/t20-,21+,22+,23-,24+,26+,28+,29+,31?,32?/m0/s1.
What are the key properties of (5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione?
(5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione has a molecular weight of 564.76 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione is sourced from PubChem (CID 156580437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).