(1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one

C17H22O3S — CID 7291154

IUPAC(1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccc(C(C)(C)C)cc1S[C@H]1CC(=O)[C@H]2OC[C@H]1O2
InChIInChI=1S/C17H22O3S/c1-10-5-6-11(17(2,3)4)7-14(10)21-15-8-12(18)16-19-9-13(15)20-16/h5-7,13,15-16H,8-9H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyMKGHGRHUWHPWPR-KBMXLJTQSA-N
MW306.43 g/mol
LogP3.47
Rot. Bonds2

About (1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one

(1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 7291154) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is (1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID7291154
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name(1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccc(C(C)(C)C)cc1S[C@H]1CC(=O)[C@H]2OC[C@H]1O2
InChIInChI=1S/C17H22O3S/c1-10-5-6-11(17(2,3)4)7-14(10)21-15-8-12(18)16-19-9-13(15)20-16/h5-7,13,15-16H,8-9H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyMKGHGRHUWHPWPR-KBMXLJTQSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one with MolForge

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Related Compounds

(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 933264
4-[5-(Tert-butyl)-2-methylphenylthio]-7,8-dioxabicyclo[3.2.1]octan-2-one
CID 3281230
2-[2-Methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 24895203
(1R,2S,5R)-2-[(5-tert-butyl-2-methylphenyl)sulfanyl]-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name)
CID 709491
(1S,2R,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 1260804
(1S,2S,5S)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 1757059
2-(4-Methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 3835681
(1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6541848
(1R,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6546309
(1R,2R,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6978504
(1R,2S,5S)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7001352
(1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7077787

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 7291154) is (1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is Cc1ccc(C(C)(C)C)cc1S[C@H]1CC(=O)[C@H]2OC[C@H]1O2.
What is the InChIKey of (1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is MKGHGRHUWHPWPR-KBMXLJTQSA-N. The full InChI is InChI=1S/C17H22O3S/c1-10-5-6-11(17(2,3)4)7-14(10)21-15-8-12(18)16-19-9-13(15)20-16/h5-7,13,15-16H,8-9H2,1-4H3/t13-,15+,16+/m1/s1.
What are the key properties of (1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 306.43 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 7291154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).