(2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione

C32H54O7 — CID 163113458

IUPAC(2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione
SMILESC=CC(C)CC[C@H]1CC[C@@H]([C@H](C)CC(=O)CCC(=O)C[C@H](O)CC[C@H](O)[C@@H]2O[C@@H]([C@@H]3O[C@H]3C(C)C)C[C@H]2C)O1
InChIInChI=1S/C32H54O7/c1-7-20(4)8-12-26-13-15-28(37-26)21(5)16-23(33)9-10-24(34)18-25(35)11-14-27(36)31-22(6)17-29(38-31)32-30(39-32)19(2)3/h7,19-22,25-32,35-36H,1,8-18H2,2-6H3/t20?,21-,22-,25-,26+,27+,28+,29-,30+,31-,32+/m1/s1
InChIKeySGPOZQKTJPATMV-DOFRRRJWSA-N
MW550.78 g/mol
LogP5.19
Rot. Bonds18

About (2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione

(2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione (PubChem CID 163113458) has the molecular formula C32H54O7 and a molecular weight of 550.78 g/mol. Its IUPAC name is (2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione.

Molecular Properties

Compound Name(2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione
PubChem CID163113458
Molecular FormulaC32H54O7
Molecular Weight550.78 g/mol
Exact Mass550.39
IUPAC Name(2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione
SMILESC=CC(C)CC[C@H]1CC[C@@H]([C@H](C)CC(=O)CCC(=O)C[C@H](O)CC[C@H](O)[C@@H]2O[C@@H]([C@@H]3O[C@H]3C(C)C)C[C@H]2C)O1
InChIInChI=1S/C32H54O7/c1-7-20(4)8-12-26-13-15-28(37-26)21(5)16-23(33)9-10-24(34)18-25(35)11-14-27(36)31-22(6)17-29(38-31)32-30(39-32)19(2)3/h7,19-22,25-32,35-36H,1,8-18H2,2-6H3/t20?,21-,22-,25-,26+,27+,28+,29-,30+,31-,32+/m1/s1
InChIKeySGPOZQKTJPATMV-DOFRRRJWSA-N
XLogP5.19
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione?
The IUPAC name of (2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione (CID 163113458) is (2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione.
What is the SMILES notation for (2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione?
The canonical SMILES for (2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione is C=CC(C)CC[C@H]1CC[C@@H]([C@H](C)CC(=O)CCC(=O)C[C@H](O)CC[C@H](O)[C@@H]2O[C@@H]([C@@H]3O[C@H]3C(C)C)C[C@H]2C)O1.
What is the InChIKey of (2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione?
The InChIKey is SGPOZQKTJPATMV-DOFRRRJWSA-N. The full InChI is InChI=1S/C32H54O7/c1-7-20(4)8-12-26-13-15-28(37-26)21(5)16-23(33)9-10-24(34)18-25(35)11-14-27(36)31-22(6)17-29(38-31)32-30(39-32)19(2)3/h7,19-22,25-32,35-36H,1,8-18H2,2-6H3/t20?,21-,22-,25-,26+,27+,28+,29-,30+,31-,32+/m1/s1.
What are the key properties of (2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione?
(2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione has a molecular weight of 550.78 g/mol, XLogP of 5.19, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,9R,12S)-9,12-dihydroxy-2-[(2S,5S)-5-(3-methylpent-4-enyl)oxolan-2-yl]-12-[(2R,3R,5R)-3-methyl-5-[(2S,3S)-3-propan-2-yloxiran-2-yl]oxolan-2-yl]dodecane-4,7-dione is sourced from PubChem (CID 163113458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).