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

C26H38O5S2 — CID 11386381

IUPAC(2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
SMILESC=C(CC)C[C@@H]1CC2(C[C@]3(C[C@@H](O)C[C@H](COCc4ccc(OC)cc4)O3)O1)SCCCS2
InChIInChI=1S/C26H38O5S2/c1-4-19(2)12-23-15-26(32-10-5-11-33-26)18-25(30-23)14-21(27)13-24(31-25)17-29-16-20-6-8-22(28-3)9-7-20/h6-9,21,23-24,27H,2,4-5,10-18H2,1,3H3/t21-,23+,24+,25+/m0/s1
InChIKeyKDONJHNPWFWZMU-KVZCNWPJSA-N
MW494.72 g/mol
LogP5.55
Rot. Bonds8

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

(2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol (PubChem CID 11386381) has the molecular formula C26H38O5S2 and a molecular weight of 494.72 g/mol. Its IUPAC name is (2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol.

Molecular Properties

Compound Name(2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
PubChem CID11386381
Molecular FormulaC26H38O5S2
Molecular Weight494.72 g/mol
Exact Mass494.22
IUPAC Name(2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
SMILESC=C(CC)C[C@@H]1CC2(C[C@]3(C[C@@H](O)C[C@H](COCc4ccc(OC)cc4)O3)O1)SCCCS2
InChIInChI=1S/C26H38O5S2/c1-4-19(2)12-23-15-26(32-10-5-11-33-26)18-25(30-23)14-21(27)13-24(31-25)17-29-16-20-6-8-22(28-3)9-7-20/h6-9,21,23-24,27H,2,4-5,10-18H2,1,3H3/t21-,23+,24+,25+/m0/s1
InChIKeyKDONJHNPWFWZMU-KVZCNWPJSA-N
XLogP5.55
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol?
The IUPAC name of (2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol (CID 11386381) is (2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol.
What is the SMILES notation for (2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol?
The canonical SMILES for (2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol is C=C(CC)C[C@@H]1CC2(C[C@]3(C[C@@H](O)C[C@H](COCc4ccc(OC)cc4)O3)O1)SCCCS2.
What is the InChIKey of (2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol?
The InChIKey is KDONJHNPWFWZMU-KVZCNWPJSA-N. The full InChI is InChI=1S/C26H38O5S2/c1-4-19(2)12-23-15-26(32-10-5-11-33-26)18-25(30-23)14-21(27)13-24(31-25)17-29-16-20-6-8-22(28-3)9-7-20/h6-9,21,23-24,27H,2,4-5,10-18H2,1,3H3/t21-,23+,24+,25+/m0/s1.
What are the key properties of (2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol?
(2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol has a molecular weight of 494.72 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol is sourced from PubChem (CID 11386381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).