(1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one

C26H36O4S — CID 45029454

IUPAC(1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2C[C@H]2C(CSc3ccccc3)C(=O)O[C@H]2[C@H](O)[C@@H](C)CCC1
InChIInChI=1S/C26H36O4S/c1-17-9-7-11-18(2)23(27)24-20(15-22-26(3,30-22)14-8-10-17)21(25(28)29-24)16-31-19-12-5-4-6-13-19/h4-6,10,12-13,18,20-24,27H,7-9,11,14-16H2,1-3H3/b17-10+/t18-,20-,21?,22+,23+,24+,26+/m0/s1
InChIKeyVMTJQWXBSZMXGN-CJEUIDESSA-N
MW444.64 g/mol
LogP5.39
Rot. Bonds3

About (1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one

(1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one (PubChem CID 45029454) has the molecular formula C26H36O4S and a molecular weight of 444.64 g/mol. Its IUPAC name is (1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one.

Molecular Properties

Compound Name(1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
PubChem CID45029454
Molecular FormulaC26H36O4S
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC Name(1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2C[C@H]2C(CSc3ccccc3)C(=O)O[C@H]2[C@H](O)[C@@H](C)CCC1
InChIInChI=1S/C26H36O4S/c1-17-9-7-11-18(2)23(27)24-20(15-22-26(3,30-22)14-8-10-17)21(25(28)29-24)16-31-19-12-5-4-6-13-19/h4-6,10,12-13,18,20-24,27H,7-9,11,14-16H2,1-3H3/b17-10+/t18-,20-,21?,22+,23+,24+,26+/m0/s1
InChIKeyVMTJQWXBSZMXGN-CJEUIDESSA-N
XLogP5.39
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one?
The IUPAC name of (1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one (CID 45029454) is (1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one.
What is the SMILES notation for (1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one?
The canonical SMILES for (1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one is C/C1=C\CC[C@@]2(C)O[C@@H]2C[C@H]2C(CSc3ccccc3)C(=O)O[C@H]2[C@H](O)[C@@H](C)CCC1.
What is the InChIKey of (1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one?
The InChIKey is VMTJQWXBSZMXGN-CJEUIDESSA-N. The full InChI is InChI=1S/C26H36O4S/c1-17-9-7-11-18(2)23(27)24-20(15-22-26(3,30-22)14-8-10-17)21(25(28)29-24)16-31-19-12-5-4-6-13-19/h4-6,10,12-13,18,20-24,27H,7-9,11,14-16H2,1-3H3/b17-10+/t18-,20-,21?,22+,23+,24+,26+/m0/s1.
What are the key properties of (1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one?
(1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one has a molecular weight of 444.64 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one is sourced from PubChem (CID 45029454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).