(6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol

About (6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol

(6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol (PubChem CID 134835104) has the molecular formula C27H40O6S2 and a molecular weight of 524.75 g/mol. Its IUPAC name is (6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol.

Molecular Properties

Compound Name	(6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
PubChem CID	134835104
Molecular Formula	C27H40O6S2
Molecular Weight	524.75 g/mol
Exact Mass	524.23
IUPAC Name	(6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
SMILES	C=C(C[C@@H]1CC2(C[C@]3(CC(O)CC(COCc4ccc(OC)cc4)O3)O1)SCCCS2)C(C)CO
InChI	InChI=1S/C27H40O6S2/c1-19(20(2)15-28)11-24-14-27(34-9-4-10-35-27)18-26(32-24)13-22(29)12-25(33-26)17-31-16-21-5-7-23(30-3)8-6-21/h5-8,20,22,24-25,28-29H,1,4,9-18H2,2-3H3/t20?,22?,24-,25?,26-/m1/s1
InChIKey	GWFVLEMKBXBZTG-VAKDLQDRSA-N
XLogP	4.77
TPSA	77.38 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.75
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol?

The IUPAC name of (6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol (CID 134835104) is (6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol.

What is the SMILES notation for (6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol?

The canonical SMILES for (6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol is C=C(C[C@@H]1CC2(C[C@]3(CC(O)CC(COCc4ccc(OC)cc4)O3)O1)SCCCS2)C(C)CO.

What is the InChIKey of (6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol?

The InChIKey is GWFVLEMKBXBZTG-VAKDLQDRSA-N. The full InChI is InChI=1S/C27H40O6S2/c1-19(20(2)15-28)11-24-14-27(34-9-4-10-35-27)18-26(32-24)13-22(29)12-25(33-26)17-31-16-21-5-7-23(30-3)8-6-21/h5-8,20,22,24-25,28-29H,1,4,9-18H2,2-3H3/t20?,22?,24-,25?,26-/m1/s1.

What are the key properties of (6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol?

(6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol has a molecular weight of 524.75 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol is sourced from PubChem (CID 134835104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).