1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol

C30H50O2S — CID 70190561

IUPAC1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC(O)(C(C)(C)C)CC(CSCC2=CC(C(C)(C)C)=CC(O)(C(C)(C)C)C2)=C1
InChIInChI=1S/C30H50O2S/c1-25(2,3)23-13-21(15-29(31,17-23)27(7,8)9)19-33-20-22-14-24(26(4,5)6)18-30(32,16-22)28(10,11)12/h13-14,17-18,31-32H,15-16,19-20H2,1-12H3
InChIKeyBQOZBYQWBZRQHL-UHFFFAOYSA-N
MW474.80 g/mol
LogP7.88
Rot. Bonds4

About 1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol

1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol (PubChem CID 70190561) has the molecular formula C30H50O2S and a molecular weight of 474.80 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol
PubChem CID70190561
Molecular FormulaC30H50O2S
Molecular Weight474.80 g/mol
Exact Mass474.35
IUPAC Name1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC(O)(C(C)(C)C)CC(CSCC2=CC(C(C)(C)C)=CC(O)(C(C)(C)C)C2)=C1
InChIInChI=1S/C30H50O2S/c1-25(2,3)23-13-21(15-29(31,17-23)27(7,8)9)19-33-20-22-14-24(26(4,5)6)18-30(32,16-22)28(10,11)12/h13-14,17-18,31-32H,15-16,19-20H2,1-12H3
InChIKeyBQOZBYQWBZRQHL-UHFFFAOYSA-N
XLogP7.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.80
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol (CID 70190561) is 1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol is CC(C)(C)C1=CC(O)(C(C)(C)C)CC(CSCC2=CC(C(C)(C)C)=CC(O)(C(C)(C)C)C2)=C1.
What is the InChIKey of 1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol?
The InChIKey is BQOZBYQWBZRQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2S/c1-25(2,3)23-13-21(15-29(31,17-23)27(7,8)9)19-33-20-22-14-24(26(4,5)6)18-30(32,16-22)28(10,11)12/h13-14,17-18,31-32H,15-16,19-20H2,1-12H3.
What are the key properties of 1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol?
1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol has a molecular weight of 474.80 g/mol, XLogP of 7.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 70190561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).