(2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol

C29H50O2 — CID 59260229

IUPAC(2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
SMILESCc1c(C)c2c(c(C)c1O)[C@H](C)[C@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C29H50O2/c1-19(2)13-10-14-20(3)15-11-16-21(4)17-12-18-29(9)25(8)26-24(7)27(30)22(5)23(6)28(26)31-29/h19-21,25,30H,10-18H2,1-9H3/t20?,21?,25-,29-/m0/s1
InChIKeyPMIMOLIQGNWOJE-ITXWXEIMSA-N
MW430.72 g/mol
LogP9.01
Rot. Bonds12

About (2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol

(2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol (PubChem CID 59260229) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol.

Molecular Properties

Compound Name(2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
PubChem CID59260229
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name(2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
SMILESCc1c(C)c2c(c(C)c1O)[C@H](C)[C@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C29H50O2/c1-19(2)13-10-14-20(3)15-11-16-21(4)17-12-18-29(9)25(8)26-24(7)27(30)22(5)23(6)28(26)31-29/h19-21,25,30H,10-18H2,1-9H3/t20?,21?,25-,29-/m0/s1
InChIKeyPMIMOLIQGNWOJE-ITXWXEIMSA-N
XLogP9.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol?
The IUPAC name of (2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol (CID 59260229) is (2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol.
What is the SMILES notation for (2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol?
The canonical SMILES for (2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol is Cc1c(C)c2c(c(C)c1O)[C@H](C)[C@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of (2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol?
The InChIKey is PMIMOLIQGNWOJE-ITXWXEIMSA-N. The full InChI is InChI=1S/C29H50O2/c1-19(2)13-10-14-20(3)15-11-16-21(4)17-12-18-29(9)25(8)26-24(7)27(30)22(5)23(6)28(26)31-29/h19-21,25,30H,10-18H2,1-9H3/t20?,21?,25-,29-/m0/s1.
What are the key properties of (2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol?
(2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol has a molecular weight of 430.72 g/mol, XLogP of 9.01, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol is sourced from PubChem (CID 59260229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).