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

C27H40O6S2 — CID 134834986

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

(6S,15S)-15-[(3R)-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 134834986) has the molecular formula C27H40O6S2 and a molecular weight of 524.75 g/mol. Its IUPAC name is (6S,15S)-15-[(3R)-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: (6S,15S)-15-[(3R)-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: 134834986
• Molecular Formula: C27H40O6S2
• Molecular Weight: 524.75 g/mol
• Exact Mass: 524.23
• IUPAC Name: (6S,15S)-15-[(3R)-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@@H](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-/m0/s1
• InChIKey: GWFVLEMKBXBZTG-WTPBRRHNSA-N
• XLogP: 4.77
• TPSA: 77.38 Ų
• 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'}

Frequently Asked Questions

What is the IUPAC name of (6S,15S)-15-[(3R)-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 (6S,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol (CID 134834986) is (6S,15S)-15-[(3R)-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 (6S,15S)-15-[(3R)-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 (6S,15S)-15-[(3R)-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@@H](C)CO.

What is the InChIKey of (6S,15S)-15-[(3R)-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-WTPBRRHNSA-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-/m0/s1.

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

(6S,15S)-15-[(3R)-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 (6S,15S)-15-[(3R)-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 134834986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).