6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione

C25H37NO7S — CID 139912617

IUPAC6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione
SMILESC/C(=C\c1csc(C)n1)C1CC2OC2COCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
InChIInChI=1S/C25H37NO7S/c1-13(7-17-12-34-16(4)26-17)18-8-19-20(32-19)11-31-10-14(2)23(29)15(3)24(30)25(5,6)21(27)9-22(28)33-18/h7,12,14-15,18-21,23,27,29H,8-11H2,1-6H3/b13-7+
InChIKeyNEHUCPVIAPTZFS-NTUHNPAUSA-N
MW495.64 g/mol
LogP2.93
Rot. Bonds2

About 6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione

6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione (PubChem CID 139912617) has the molecular formula C25H37NO7S and a molecular weight of 495.64 g/mol. Its IUPAC name is 6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione.

Molecular Properties

Compound Name6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione
PubChem CID139912617
Molecular FormulaC25H37NO7S
Molecular Weight495.64 g/mol
Exact Mass495.23
IUPAC Name6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione
SMILESC/C(=C\c1csc(C)n1)C1CC2OC2COCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
InChIInChI=1S/C25H37NO7S/c1-13(7-17-12-34-16(4)26-17)18-8-19-20(32-19)11-31-10-14(2)23(29)15(3)24(30)25(5,6)21(27)9-22(28)33-18/h7,12,14-15,18-21,23,27,29H,8-11H2,1-6H3/b13-7+
InChIKeyNEHUCPVIAPTZFS-NTUHNPAUSA-N
XLogP2.93
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione with MolForge

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Related Compounds

(1S,3S,7S,10R,11R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 15280963
(1S,3S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59949922
(1S,3S,7S,10R,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 138106946
(1S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59894005
(1R,3S,10S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 177482479
(5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione
CID 21456339
(1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione
CID 91166844
(3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(4S,7R,8S,9S,13R,14R,16S)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
CID 158815529
(4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione
CID 58594619
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59887813
(1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90686598
(7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 90719323

Frequently Asked Questions

What is the IUPAC name of 6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione?
The IUPAC name of 6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione (CID 139912617) is 6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione.
What is the SMILES notation for 6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione?
The canonical SMILES for 6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione is C/C(=C\c1csc(C)n1)C1CC2OC2COCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1.
What is the InChIKey of 6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione?
The InChIKey is NEHUCPVIAPTZFS-NTUHNPAUSA-N. The full InChI is InChI=1S/C25H37NO7S/c1-13(7-17-12-34-16(4)26-17)18-8-19-20(32-19)11-31-10-14(2)23(29)15(3)24(30)25(5,6)21(27)9-22(28)33-18/h7,12,14-15,18-21,23,27,29H,8-11H2,1-6H3/b13-7+.
What are the key properties of 6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione?
6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione has a molecular weight of 495.64 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione is sourced from PubChem (CID 139912617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).