[4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate

C37H45NO8S — CID 54322934

IUPAC[4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate
SMILESCC(=Cc1csc(COC(=O)c2cccc3ccccc23)n1)C1OC(=O)CCC(C)(C)C(=O)C(C)CC(C)CCCC2OC2(O)C1O
InChIInChI=1S/C37H45NO8S/c1-22-10-8-15-29-37(43,46-29)34(41)32(45-31(39)16-17-36(4,5)33(40)24(3)18-22)23(2)19-26-21-47-30(38-26)20-44-35(42)28-14-9-12-25-11-6-7-13-27(25)28/h6-7,9,11-14,19,21-22,24,29,32,34,41,43H,8,10,15-18,20H2,1-5H3
InChIKeySSXBMOVYCSGFAB-UHFFFAOYSA-N
MW663.83 g/mol
LogP6.64
Rot. Bonds5

About [4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate

[4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate (PubChem CID 54322934) has the molecular formula C37H45NO8S and a molecular weight of 663.83 g/mol. Its IUPAC name is [4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate
PubChem CID54322934
Molecular FormulaC37H45NO8S
Molecular Weight663.83 g/mol
Exact Mass663.29
IUPAC Name[4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate
SMILESCC(=Cc1csc(COC(=O)c2cccc3ccccc23)n1)C1OC(=O)CCC(C)(C)C(=O)C(C)CC(C)CCCC2OC2(O)C1O
InChIInChI=1S/C37H45NO8S/c1-22-10-8-15-29-37(43,46-29)34(41)32(45-31(39)16-17-36(4,5)33(40)24(3)18-22)23(2)19-26-21-47-30(38-26)20-44-35(42)28-14-9-12-25-11-6-7-13-27(25)28/h6-7,9,11-14,19,21-22,24,29,32,34,41,43H,8,10,15-18,20H2,1-5H3
InChIKeySSXBMOVYCSGFAB-UHFFFAOYSA-N
XLogP6.64
TPSA135.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.83
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate?
The IUPAC name of [4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate (CID 54322934) is [4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate.
What is the SMILES notation for [4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate?
The canonical SMILES for [4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate is CC(=Cc1csc(COC(=O)c2cccc3ccccc23)n1)C1OC(=O)CCC(C)(C)C(=O)C(C)CC(C)CCCC2OC2(O)C1O.
What is the InChIKey of [4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate?
The InChIKey is SSXBMOVYCSGFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO8S/c1-22-10-8-15-29-37(43,46-29)34(41)32(45-31(39)16-17-36(4,5)33(40)24(3)18-22)23(2)19-26-21-47-30(38-26)20-44-35(42)28-14-9-12-25-11-6-7-13-27(25)28/h6-7,9,11-14,19,21-22,24,29,32,34,41,43H,8,10,15-18,20H2,1-5H3.
What are the key properties of [4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate?
[4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate has a molecular weight of 663.83 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,2-dihydroxy-8,8,10,12-tetramethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl)prop-1-enyl]-1,3-thiazol-2-yl]methyl naphthalene-1-carboxylate is sourced from PubChem (CID 54322934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).