1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C30H41NO7S — CID 87957020

IUPAC1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CCC1CC(C)CCCC2(C)OC2(O)C(O)C(c2ccc3sc(CO)nc3c2)OC(=O)CCC(C)(C)C1=O
InChIInChI=1S/C30H41NO7S/c1-6-8-20-15-18(2)9-7-13-29(5)30(36,38-29)27(35)25(37-24(33)12-14-28(3,4)26(20)34)19-10-11-22-21(16-19)31-23(17-32)39-22/h6,10-11,16,18,20,25,27,32,35-36H,1,7-9,12-15,17H2,2-5H3
InChIKeyOSSJLNDBIOKGBY-UHFFFAOYSA-N
MW559.73 g/mol
LogP4.99
Rot. Bonds4

About 1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87957020) has the molecular formula C30H41NO7S and a molecular weight of 559.73 g/mol. Its IUPAC name is 1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID87957020
Molecular FormulaC30H41NO7S
Molecular Weight559.73 g/mol
Exact Mass559.26
IUPAC Name1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CCC1CC(C)CCCC2(C)OC2(O)C(O)C(c2ccc3sc(CO)nc3c2)OC(=O)CCC(C)(C)C1=O
InChIInChI=1S/C30H41NO7S/c1-6-8-20-15-18(2)9-7-13-29(5)30(36,38-29)27(35)25(37-24(33)12-14-28(3,4)26(20)34)19-10-11-22-21(16-19)31-23(17-32)39-22/h6,10-11,16,18,20,25,27,32,35-36H,1,7-9,12-15,17H2,2-5H3
InChIKeyOSSJLNDBIOKGBY-UHFFFAOYSA-N
XLogP4.99
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.73
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 87957020) is 1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C=CCC1CC(C)CCCC2(C)OC2(O)C(O)C(c2ccc3sc(CO)nc3c2)OC(=O)CCC(C)(C)C1=O.
What is the InChIKey of 1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is OSSJLNDBIOKGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO7S/c1-6-8-20-15-18(2)9-7-13-29(5)30(36,38-29)27(35)25(37-24(33)12-14-28(3,4)26(20)34)19-10-11-22-21(16-19)31-23(17-32)39-22/h6,10-11,16,18,20,25,27,32,35-36H,1,7-9,12-15,17H2,2-5H3.
What are the key properties of 1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 559.73 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87957020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).