dimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate

C37H52O8S4 — CID 135060347

IUPACdimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate
SMILESC/C=C/CCCCCC1C2C[C@H](C3(CC/C=C/C)SCCS3)O[C@]34OC(=O)[C@]5(CC6SCCS6)CC(C(=O)OC)(C(C(=O)OC)C23)C1C54O
InChIInChI=1S/C37H52O8S4/c1-5-7-9-10-11-12-14-23-24-20-25(35(15-13-8-6-2)48-18-19-49-35)44-37-27(24)28(30(38)42-3)34(32(40)43-4)22-33(31(39)45-37,36(37,41)29(23)34)21-26-46-16-17-47-26/h5-8,23-29,41H,9-22H2,1-4H3/b7-5+,8-6+/t23?,24?,25-,27?,28?,29?,33+,34?,36?,37+/m1/s1
InChIKeyCNTSEDBCQBALJS-UIEJKZBESA-N
MW753.08 g/mol
LogP6.85
Rot. Bonds14

About dimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate

dimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate (PubChem CID 135060347) has the molecular formula C37H52O8S4 and a molecular weight of 753.08 g/mol. Its IUPAC name is dimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate
PubChem CID135060347
Molecular FormulaC37H52O8S4
Molecular Weight753.08 g/mol
Exact Mass752.25
IUPAC Namedimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate
SMILESC/C=C/CCCCCC1C2C[C@H](C3(CC/C=C/C)SCCS3)O[C@]34OC(=O)[C@]5(CC6SCCS6)CC(C(=O)OC)(C(C(=O)OC)C23)C1C54O
InChIInChI=1S/C37H52O8S4/c1-5-7-9-10-11-12-14-23-24-20-25(35(15-13-8-6-2)48-18-19-49-35)44-37-27(24)28(30(38)42-3)34(32(40)43-4)22-33(31(39)45-37,36(37,41)29(23)34)21-26-46-16-17-47-26/h5-8,23-29,41H,9-22H2,1-4H3/b7-5+,8-6+/t23?,24?,25-,27?,28?,29?,33+,34?,36?,37+/m1/s1
InChIKeyCNTSEDBCQBALJS-UIEJKZBESA-N
XLogP6.85
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.08
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate?
The IUPAC name of dimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate (CID 135060347) is dimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate?
The canonical SMILES for dimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate is C/C=C/CCCCCC1C2C[C@H](C3(CC/C=C/C)SCCS3)O[C@]34OC(=O)[C@]5(CC6SCCS6)CC(C(=O)OC)(C(C(=O)OC)C23)C1C54O.
What is the InChIKey of dimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate?
The InChIKey is CNTSEDBCQBALJS-UIEJKZBESA-N. The full InChI is InChI=1S/C37H52O8S4/c1-5-7-9-10-11-12-14-23-24-20-25(35(15-13-8-6-2)48-18-19-49-35)44-37-27(24)28(30(38)42-3)34(32(40)43-4)22-33(31(39)45-37,36(37,41)29(23)34)21-26-46-16-17-47-26/h5-8,23-29,41H,9-22H2,1-4H3/b7-5+,8-6+/t23?,24?,25-,27?,28?,29?,33+,34?,36?,37+/m1/s1.
What are the key properties of dimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate?
dimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate has a molecular weight of 753.08 g/mol, XLogP of 6.85, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3R,9S)-9-(1,3-dithiolan-2-ylmethyl)-8-hydroxy-6-[(E)-oct-6-enyl]-15-oxo-3-[2-[(E)-pent-3-enyl]-1,3-dithiolan-2-yl]-2,14-dioxapentacyclo[7.4.2.01,8.05,13.07,11]pentadecane-11,12-dicarboxylate is sourced from PubChem (CID 135060347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).